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GEOMETRY SCAN
Third run a Geometry Scan indicating the atoms that will stretch. In this case, we will start with the O-H relaxed distance 0.99 Å and finish with 1.99 Å.You can use either internal cordinates or gzmat that is the gaussian internal coordinates nomenclature. Fourth generate the energy vs geometry step plot by using the output file *.relaxscanact.dat and the gnuplot software. INTRUCTIONS TO IRC CALCULATION The instrinsic reaction coordinate is defined according to Fukui et al. as an imaginary minimum energy trajectory which passes through the transition state and moves infinitely slow. Its initial direction at the transition state is given by the normal mode of imaginary frequency. The traditional method" has been to choose one or two degrees of freedom as independent variables and to optimizeFIRST STEPS
Next flagas allow you to manipulate the pbs script. #PBS -N name Name to idenfity the work on the queue.Be sure that name starts with an alphabetic character. #PBS -l walltime=hh/mm/ss Lenght time for the calculation. If the computer time exceds this value, torque will stop the job. #PBS -l nodes=n ppn=cpus Specifies the amoutn of nodes andthe
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general NATURAL BOND ORBITAL Natural Bond Orbital. . Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set ofIR_SPECTROSCOPY
FamaLab tutorial ORCA using DFT FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
FAMALAB: VOLUME RELAXATION The variables you can modify are marked in red: - Name identifier is the label on the queue of the jobs, it cannot start with a number. - The ppn variable is the number of cores (cpu's) you specify on the INCAR. - vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N - vasp_cd: is for a systems which has only two periodic dimensions.FAMALAB: DOS PLOTS
- In order to have more points on the DOS, you need a larger k-point mesh, in this example we are using a 6x6x1 because it is a surface. - After you run and generate the CHG and CHGCAR, you must do a DOS calculation. Create a new folder and paste in it: CHGCAR, CHG, INCAR, POSCAR, POTCAR and KPOINTS. - Change and add the following instructions on the INCAR file. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download.GEOMETRY SCAN
Third run a Geometry Scan indicating the atoms that will stretch. In this case, we will start with the O-H relaxed distance 0.99 Å and finish with 1.99 Å.You can use either internal cordinates or gzmat that is the gaussian internal coordinates nomenclature. Fourth generate the energy vs geometry step plot by using the output file *.relaxscanact.dat and the gnuplot software. INTRUCTIONS TO IRC CALCULATION The instrinsic reaction coordinate is defined according to Fukui et al. as an imaginary minimum energy trajectory which passes through the transition state and moves infinitely slow. Its initial direction at the transition state is given by the normal mode of imaginary frequency. The traditional method" has been to choose one or two degrees of freedom as independent variables and to optimizeFIRST STEPS
Next flagas allow you to manipulate the pbs script. #PBS -N name Name to idenfity the work on the queue.Be sure that name starts with an alphabetic character. #PBS -l walltime=hh/mm/ss Lenght time for the calculation. If the computer time exceds this value, torque will stop the job. #PBS -l nodes=n ppn=cpus Specifies the amoutn of nodes andthe
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general NATURAL BOND ORBITAL Natural Bond Orbital. . Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set ofIR_SPECTROSCOPY
FamaLab tutorial ORCA using DFT FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
FAMALAB: VOLUME RELAXATION The variables you can modify are marked in red: - Name identifier is the label on the queue of the jobs, it cannot start with a number. - The ppn variable is the number of cores (cpu's) you specify on the INCAR. - vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N - vasp_cd: is for a systems which has only two periodic dimensions.FAMALAB: DOS PLOTS
- In order to have more points on the DOS, you need a larger k-point mesh, in this example we are using a 6x6x1 because it is a surface. - After you run and generate the CHG and CHGCAR, you must do a DOS calculation. Create a new folder and paste in it: CHGCAR, CHG, INCAR, POSCAR, POTCAR and KPOINTS. - Change and add the following instructions on the INCAR file. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download.TRANSITION STATE
The transition state is a saddle point in the energy surface. The perfect analogy is the mountain pass which in hiking is the easiest way to travel between two valleys. In mathematics this point is where all the derivatives are cero or possitive, except one. The frequency analisys depicts the small changes in geometry with respect to the energy, a possitive frequency implies that in thatORCA - MOLPHYS.ORG
Let's find the bond length for the hydrogen molecule. First you have to specify which theory the code is going to use. In this tutorial we will only use DFT. Then you have to specify the type of coordinates you will use: XYZ type or Internal coordinates. RKS or UKS. Kohn Sham keyword allows you to use DFT. RKS: Restricted KS for closed shellORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use generalMOLPHYS.ORG
LabFAMA Es un grupo de investigación del Área de Física Atómica Molecular Aplicada. Se estudian fenómenos a nivel molecular mediante el uso de programas computacionales. Se hace uso de diferentes teorías y metodologías como son: Dinámica Clásica, Mecánica Cuántica, Cálculos de Primeros Principios (Ab-initio), Teoría de Funcionales de la Densidad (DFT), Teoría del Estado SólidoNMR - MOLPHYS.ORG
A charge particle in movement generates a magnetic field, as electrons, nuclei generates a magnetic moment due to his spin. When the nuclear magnetic moment is placed in an external magnetic field, his spin state suffer a transition, different spin states gives different magnetic potential energy. ORCA 2020 - MOLPHYS.ORG - Windows, MacOS or Linux operating system. - For Windows install: Cmder bash emulator: https://cmder.net - For all OS systems install: wxMacMolplt molecule vizualizer: wxMacMolPlt ChemCraft molecule vizualizer: chemcraftprog FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
FAMALAB: DOS PLOTS
- In order to have more points on the DOS, you need a larger k-point mesh, in this example we are using a 6x6x1 because it is a surface. - After you run and generate the CHG and CHGCAR, you must do a DOS calculation. Create a new folder and paste in it: CHGCAR, CHG, INCAR, POSCAR, POTCAR and KPOINTS. - Change and add the following instructions on the INCAR file. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download.FAMALAB
FAMAlab
GEOMETRY SCAN
Third run a Geometry Scan indicating the atoms that will stretch. In this case, we will start with the O-H relaxed distance 0.99 Å and finish with 1.99 Å.You can use either internal cordinates or gzmat that is the gaussian internal coordinates nomenclature. Fourth generate the energy vs geometry step plot by using the output file *.relaxscanact.dat and the gnuplot software. INTRUCTIONS TO IRC CALCULATION The instrinsic reaction coordinate is defined according to Fukui et al. as an imaginary minimum energy trajectory which passes through the transition state and moves infinitely slow. Its initial direction at the transition state is given by the normal mode of imaginary frequency. The traditional method" has been to choose one or two degrees of freedom as independent variables and to optimizeFIRST STEPS
Next flagas allow you to manipulate the pbs script. #PBS -N name Name to idenfity the work on the queue.Be sure that name starts with an alphabetic character. #PBS -l walltime=hh/mm/ss Lenght time for the calculation. If the computer time exceds this value, torque will stop the job. #PBS -l nodes=n ppn=cpus Specifies the amoutn of nodes andthe
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general NATURAL BOND ORBITAL Natural Bond Orbital. . Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set ofIR_SPECTROSCOPY
FamaLab tutorial ORCA using DFT FAMALAB: VOLUME RELAXATION The variables you can modify are marked in red: - Name identifier is the label on the queue of the jobs, it cannot start with a number. - The ppn variable is the number of cores (cpu's) you specify on the INCAR. - vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N - vasp_cd: is for a systems which has only two periodic dimensions. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download. FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
MOLPHYS.ORG
molphys.org
GEOMETRY SCAN
Third run a Geometry Scan indicating the atoms that will stretch. In this case, we will start with the O-H relaxed distance 0.99 Å and finish with 1.99 Å.You can use either internal cordinates or gzmat that is the gaussian internal coordinates nomenclature. Fourth generate the energy vs geometry step plot by using the output file *.relaxscanact.dat and the gnuplot software. INTRUCTIONS TO IRC CALCULATION The instrinsic reaction coordinate is defined according to Fukui et al. as an imaginary minimum energy trajectory which passes through the transition state and moves infinitely slow. Its initial direction at the transition state is given by the normal mode of imaginary frequency. The traditional method" has been to choose one or two degrees of freedom as independent variables and to optimizeFIRST STEPS
Next flagas allow you to manipulate the pbs script. #PBS -N name Name to idenfity the work on the queue.Be sure that name starts with an alphabetic character. #PBS -l walltime=hh/mm/ss Lenght time for the calculation. If the computer time exceds this value, torque will stop the job. #PBS -l nodes=n ppn=cpus Specifies the amoutn of nodes andthe
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general NATURAL BOND ORBITAL Natural Bond Orbital. . Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set ofIR_SPECTROSCOPY
FamaLab tutorial ORCA using DFT FAMALAB: VOLUME RELAXATION The variables you can modify are marked in red: - Name identifier is the label on the queue of the jobs, it cannot start with a number. - The ppn variable is the number of cores (cpu's) you specify on the INCAR. - vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N - vasp_cd: is for a systems which has only two periodic dimensions. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download. FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
MOLPHYS.ORG
molphys.org
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use generalTRANSITION STATE
The transition state is a saddle point in the energy surface. The perfect analogy is the mountain pass which in hiking is the easiest way to travel between two valleys. In mathematics this point is where all the derivatives are cero or possitive, except one. The frequency analisys depicts the small changes in geometry with respect to the energy, a possitive frequency implies that in thatORCA - MOLPHYS.ORG
Let's find the bond length for the hydrogen molecule. First you have to specify which theory the code is going to use. In this tutorial we will only use DFT. Then you have to specify the type of coordinates you will use: XYZ type or Internal coordinates. RKS or UKS. Kohn Sham keyword allows you to use DFT. RKS: Restricted KS for closed shell ORCA 2020 - MOLPHYS.ORG - Windows, MacOS or Linux operating system. - For Windows install: Cmder bash emulator: https://cmder.net - For all OS systems install: wxMacMolplt molecule vizualizer: wxMacMolPlt ChemCraft molecule vizualizer: chemcraftprog 2.5 RAMAN VIBRATIONS The Raman effect is based on molecular deformations in the electric field, determined by molecular polarizability. A perturbation in the polarizability (an electromagnetic wave) induces a change on the vibrational state of the molecule. For polarizable molecules, the incident photon energy can excite vibrational modes of the molecules,yielding
MOLPHYS.ORG
LabFAMA Es un grupo de investigación del Área de Física Atómica Molecular Aplicada. Se estudian fenómenos a nivel molecular mediante el uso de programas computacionales. Se hace uso de diferentes teorías y metodologías como son: Dinámica Clásica, Mecánica Cuántica, Cálculos de Primeros Principios (Ab-initio), Teoría de Funcionales de la Densidad (DFT), Teoría del Estado Sólido FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
FAMALAB: DOS PLOTS
- In order to have more points on the DOS, you need a larger k-point mesh, in this example we are using a 6x6x1 because it is a surface. - After you run and generate the CHG and CHGCAR, you must do a DOS calculation. Create a new folder and paste in it: CHGCAR, CHG, INCAR, POSCAR, POTCAR and KPOINTS. - Change and add the following instructions on the INCAR file. THE ZERO-ORDER REGULAR APPROXIMATION FOR RELATIVISTIC The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules E. van Lenthe, J. G. Snijders, and E. J. BaerendsFAMALAB
FAMAlab
GEOMETRY SCAN
Third run a Geometry Scan indicating the atoms that will stretch. In this case, we will start with the O-H relaxed distance 0.99 Å and finish with 1.99 Å.You can use either internal cordinates or gzmat that is the gaussian internal coordinates nomenclature. Fourth generate the energy vs geometry step plot by using the output file *.relaxscanact.dat and the gnuplot software. INTRUCTIONS TO IRC CALCULATION The instrinsic reaction coordinate is defined according to Fukui et al. as an imaginary minimum energy trajectory which passes through the transition state and moves infinitely slow. Its initial direction at the transition state is given by the normal mode of imaginary frequency. The traditional method" has been to choose one or two degrees of freedom as independent variables and to optimizeFIRST STEPS
Next flagas allow you to manipulate the pbs script. #PBS -N name Name to idenfity the work on the queue.Be sure that name starts with an alphabetic character. #PBS -l walltime=hh/mm/ss Lenght time for the calculation. If the computer time exceds this value, torque will stop the job. #PBS -l nodes=n ppn=cpus Specifies the amoutn of nodes andthe
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general NATURAL BOND ORBITAL Natural Bond Orbital. . Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set ofIR_SPECTROSCOPY
FamaLab tutorial ORCA using DFT FAMALAB: VOLUME RELAXATION The variables you can modify are marked in red: - Name identifier is the label on the queue of the jobs, it cannot start with a number. - The ppn variable is the number of cores (cpu's) you specify on the INCAR. - vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N - vasp_cd: is for a systems which has only two periodic dimensions. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download. FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
MOLPHYS.ORG
molphys.org
GEOMETRY SCAN
Third run a Geometry Scan indicating the atoms that will stretch. In this case, we will start with the O-H relaxed distance 0.99 Å and finish with 1.99 Å.You can use either internal cordinates or gzmat that is the gaussian internal coordinates nomenclature. Fourth generate the energy vs geometry step plot by using the output file *.relaxscanact.dat and the gnuplot software. INTRUCTIONS TO IRC CALCULATION The instrinsic reaction coordinate is defined according to Fukui et al. as an imaginary minimum energy trajectory which passes through the transition state and moves infinitely slow. Its initial direction at the transition state is given by the normal mode of imaginary frequency. The traditional method" has been to choose one or two degrees of freedom as independent variables and to optimizeFIRST STEPS
Next flagas allow you to manipulate the pbs script. #PBS -N name Name to idenfity the work on the queue.Be sure that name starts with an alphabetic character. #PBS -l walltime=hh/mm/ss Lenght time for the calculation. If the computer time exceds this value, torque will stop the job. #PBS -l nodes=n ppn=cpus Specifies the amoutn of nodes andthe
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general NATURAL BOND ORBITAL Natural Bond Orbital. . Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set ofIR_SPECTROSCOPY
FamaLab tutorial ORCA using DFT FAMALAB: VOLUME RELAXATION The variables you can modify are marked in red: - Name identifier is the label on the queue of the jobs, it cannot start with a number. - The ppn variable is the number of cores (cpu's) you specify on the INCAR. - vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N - vasp_cd: is for a systems which has only two periodic dimensions. USING CHEMCRAFT PROGRAM. Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download. FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
MOLPHYS.ORG
molphys.org
ORCA TUTORIAL
ORCA 4.2.0. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use generalTRANSITION STATE
The transition state is a saddle point in the energy surface. The perfect analogy is the mountain pass which in hiking is the easiest way to travel between two valleys. In mathematics this point is where all the derivatives are cero or possitive, except one. The frequency analisys depicts the small changes in geometry with respect to the energy, a possitive frequency implies that in thatORCA - MOLPHYS.ORG
Let's find the bond length for the hydrogen molecule. First you have to specify which theory the code is going to use. In this tutorial we will only use DFT. Then you have to specify the type of coordinates you will use: XYZ type or Internal coordinates. RKS or UKS. Kohn Sham keyword allows you to use DFT. RKS: Restricted KS for closed shell ORCA 2020 - MOLPHYS.ORG - Windows, MacOS or Linux operating system. - For Windows install: Cmder bash emulator: https://cmder.net - For all OS systems install: wxMacMolplt molecule vizualizer: wxMacMolPlt ChemCraft molecule vizualizer: chemcraftprog 2.5 RAMAN VIBRATIONS The Raman effect is based on molecular deformations in the electric field, determined by molecular polarizability. A perturbation in the polarizability (an electromagnetic wave) induces a change on the vibrational state of the molecule. For polarizable molecules, the incident photon energy can excite vibrational modes of the molecules,yielding
MOLPHYS.ORG
LabFAMA Es un grupo de investigación del Área de Física Atómica Molecular Aplicada. Se estudian fenómenos a nivel molecular mediante el uso de programas computacionales. Se hace uso de diferentes teorías y metodologías como son: Dinámica Clásica, Mecánica Cuántica, Cálculos de Primeros Principios (Ab-initio), Teoría de Funcionales de la Densidad (DFT), Teoría del Estado Sólido FAMALAB: FIRTS STEPS POSCAR. This file specify the box size and the ion possitions in it. The first line is treated like a comment, where you usually put a filename. The second one is a parameter whichs is the nth times the cell vectors (the box). Third one has the three real unit vectors of the cell. The next seccion specifies the ion possitions, it might beon
FAMALAB: DOS PLOTS
- In order to have more points on the DOS, you need a larger k-point mesh, in this example we are using a 6x6x1 because it is a surface. - After you run and generate the CHG and CHGCAR, you must do a DOS calculation. Create a new folder and paste in it: CHGCAR, CHG, INCAR, POSCAR, POTCAR and KPOINTS. - Change and add the following instructions on the INCAR file. THE ZERO-ORDER REGULAR APPROXIMATION FOR RELATIVISTIC The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules E. van Lenthe, J. G. Snijders, and E. J. BaerendsFAMALAB
FAMAlab
Laboratorio de fisica atomica molecular y aplicada |Inicio | Miembros | Recursos | Cursos y Tutoriales |Identidad Gráfica|
LabFAMA Es un grupo de investigación del Área de Física Atómica Molecular Aplicada. Se estudian fenómenos a nivel molecular mediante el uso de programas computacionales. Se hace uso de diferentes teorías y metodologías como son: Dinámica Clásica, Mecánica Cuántica, Cálculos de Primeros Principios (Ab-initio), Teoría de Funcionales de la Densidad (DFT), Teoría del Estado Sólido, Orbitales Naturales de Enlace (NBO) y la Teoría del Estado de Transición. LINEAS DE INVESTIGACIÓN: Catalizadores bimetálicos para la oxidación y reducción decontaminantes.
Degradación de compuestos orgánicos mediante superficiesfotosensibles.
Mecanismos de reacción utilizando Teoría de Funcionales de laDensidad.
Simulación de macromoléculas orgánicas (Insulina). Caracterización de superficies de óxidos metálicos.Avisos:
Fin de trimestre. Espero que hayan disfrutado los cursos en la UAM, las calificaciones están en su KARDEX. Por favor cualquier duda, envienme un correo, por el periodo de contingencia las aclaraciones serán hasta regresar a las actividades. Resguardense. Felicitamos a Luis Antonio obtener un lugar en el programa de doctorado en la Universita degli Studi di Milano Biccoca .Enlaces:
Área de Física Atómica Molecular y Aplicada https://fama.azc.uam.mx Universidad Autónoma Metropolitana Azcapotzalcowww.azc.uam.mx
Miembros
Recursos
Cursos
Identidad
Details
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