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TEACHING WITH Q-CHEM SOFTWARE Teaching with Q-Chem Using Q-Chem can enhance students' learning experience. Calculations and visualizations can be used to illustrate basic and advanced concepts in quantum mechanics, molecular structure, chemical bonding, and spectroscopy.CHEMICAL REACTIONS
Chemical Reactions. Q-Chem provides a suite of tools for calculating and analyzing potential energy surfaces to assist in the understanding of chemical reactions. Q-CHEM 5.0 USER’S MANUAL : TIME-DEPENDENT DENSITY 6.3 Time-Dependent Density Functional Theory (TDDFT) 6.3.1 Brief Introduction to TDDFT. Excited states may be obtained from density functional theory by time-dependent density functional theory , which calculates poles in the response of the ground state density to a time-varying applied electric field.These poles are Bohr frequencies, or in other words the excitation energies. Q-CHEM 5.2 USER’S MANUAL Q-Chem 5.2 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the 2 INSTALLATION, CUSTOMIZATION, AND EXECUTION‣ Q-CHEM 5.3 Chapter 2 Installation, Customization, and Execution. 2.1 Installation Requirements; 2.2 Installing Q-Chem A FAMILY OF LONG-RANGE CORRECTED HYBRID FUNCTIONALS: WB97 It has been demonstrated that self-interaction errors (SIE) can be greatly reduced by long-ranged corrected (LRC) hybrid density functional theory, which includes a full Hartree-Fock exchange at long-range interelectron distance. Q-CHEM 4.4 USER’S MANUAL : MEMORY OPTIONS AND To roughly estimate the amount of memory required for a coupled-cluster calculation use the following formula: (5.41) If CCMAN2 is used and the calculation is based on a RHF reference, the amount of memory needed is a half of that given by the formula. If forces or excited states are calculated, the amount should be multiplied by a factor of two. 6.3 MØLLER-PLESSET PERTURBATION THEORY‣ CHAPTER 6 WAVE Møller-Plesset Perturbation Theory 665 is a widely used method for approximating the correlation energy of molecules. In particular, second-order Møller-Plesset perturbation theory (MP2) is one of the simplest and most useful levels of theory beyond the Hartree-Fockapproximation.
8.7 AUXILIARY BASIS SETS FOR RI (DENSITY FITTING)‣ CHAPTER 8.7. Auxiliary Basis Sets for RI (Density Fitting) While atomic orbital standard basis sets are used to expand one-electron functions such as molecular orbitals, auxiliary basis sets are also used in many Q-Chem jobs to efficiently approximate products of one-electron functions, such as arise in electron correlation methods. ( n 2). Q-CHEM 5.4 USER’S MANUAL Q-Chem 5.4 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the Q-CHEM 5.0 USER’S MANUAL : BASIS SET SYMBOLIC REPRESENTATIONBASIS SETDEF2 BASIS SETSDD BASIS SETTURBOMOLE BASIS SETPOPLE BASIS SETS Q-Chem will automatically check for linear dependence in the basis set, and will project out the near-degeneracies, if they exist. This will result in there being slightly fewer molecular orbitals than there are basis functions. Q-Chem checks for linear-dependence by 2 INSTALLATION, CUSTOMIZATION, AND EXECUTION‣ Q-CHEM 5.3 Chapter 2 Installation, Customization, and Execution. 2.1 Installation Requirements; 2.2 Installing Q-Chem 8 BASIS SETS AND EFFECTIVE CORE POTENTIALS‣ Q-CHEM 5.3 Chapter 8 Basis Sets and Effective Core Potentials. 8.1 Introduction to Basis Sets; 8.2 Built-In Basis Sets Q-CHEM 4.3 USER’S MANUAL : WAVEFUNCTION ANALYSIS where is the nuclear charge of , is the isolated ground-state atomic density of atom , and is the molecular density. The sum goes over all atoms in the molecule. Thus computing Hirshfeld charges requires a self-consistent calculation of the isolated atomic densities (the promolecule) as well as the total molecule. Q-CHEM 5.0 USER’S MANUAL : RESTRICTED OPEN-SHELL KOHN-SHAM 6.5 Restricted Open-Shell Kohn-Sham Method for -SCF Calculations of Excited States. Q-Chem provides access to certain singlet excited states – namely, those well-described by a single-electron HOMO-LUMO transition – via restricted open-shell Kohn-Sham (ROKS) theory. In contrast to the MOM approach (see Section 6.4), which requires separate SCF calculations of the non-aufbau and triplet 9.8.5 QUASI-CLASSICAL MOLECULAR DYNAMICS‣ 9.8 AB INITIO So-called “quasi-classical” trajectories 460, 781, 780 (QCT) put vibrational energy into each mode in the initial velocity setup step, which can improve on the results of purely classical simulations, for example in the calculation of photoelectron 525 or infrared spectra. 801 Improvements include better agreement of spectral linewidths with experiment at lower temperatures and better 11.2.5 BASIC EXCITED-STATE ANALYSIS OF CIS AND TDDFT WAVE For CIS, TDHF, and TDDFT excited-state calculations, we have already mentioned that Mulliken population analysis of the excited-state electron densities may be requested by setting POP_MULLIKEN = -1, and multipole moments of the excited-state densities will be generated if CIS_MOMENTS = TRUE.Another useful decomposition for excited states is to separate the excitation into “particle” and 11.2.1 POPULATION ANALYSIS‣ 11.2 WAVE FUNCTION ANALYSIS A more stable alternative to Mulliken or Löwdin charges are the so-called “ChElPG” charges (“Charges from the Electrostatic Potential on a Grid”). 120 These are the atom-centered charges that provide the best fit to the molecular electrostatic potential, evaluated on a real-space grid outside of the van der Waals region and subject to the constraint that the sum of the ChElPG charges 4.5.5 LEVEL-SHIFTING‣ 4.5 CONVERGING SCF CALCULATIONS Level-shifting is an old technique that may facilitate SCF convergence in systems having small HOMO/LUMO gaps. 842, 383, 330 If the gap is small, a simple Fock matrix diagonalization (Roothaan step) may alter the energetic ordering of the molecular orbitals, so that after re-populating the electrons according to the aufbau principle, the overall effect is a discontinuous switch in the electron Q-CHEM 5.4 USER’S MANUAL Q-Chem 5.4 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the Q-CHEM 5.0 USER’S MANUAL : BASIS SET SYMBOLIC REPRESENTATIONBASIS SETDEF2 BASIS SETSDD BASIS SETTURBOMOLE BASIS SETPOPLE BASIS SETS Q-Chem will automatically check for linear dependence in the basis set, and will project out the near-degeneracies, if they exist. This will result in there being slightly fewer molecular orbitals than there are basis functions. Q-Chem checks for linear-dependence by 2 INSTALLATION, CUSTOMIZATION, AND EXECUTION‣ Q-CHEM 5.3 Chapter 2 Installation, Customization, and Execution. 2.1 Installation Requirements; 2.2 Installing Q-Chem 8 BASIS SETS AND EFFECTIVE CORE POTENTIALS‣ Q-CHEM 5.3 Chapter 8 Basis Sets and Effective Core Potentials. 8.1 Introduction to Basis Sets; 8.2 Built-In Basis Sets Q-CHEM 4.3 USER’S MANUAL : WAVEFUNCTION ANALYSIS where is the nuclear charge of , is the isolated ground-state atomic density of atom , and is the molecular density. The sum goes over all atoms in the molecule. Thus computing Hirshfeld charges requires a self-consistent calculation of the isolated atomic densities (the promolecule) as well as the total molecule. Q-CHEM 5.0 USER’S MANUAL : RESTRICTED OPEN-SHELL KOHN-SHAM 6.5 Restricted Open-Shell Kohn-Sham Method for -SCF Calculations of Excited States. Q-Chem provides access to certain singlet excited states – namely, those well-described by a single-electron HOMO-LUMO transition – via restricted open-shell Kohn-Sham (ROKS) theory. In contrast to the MOM approach (see Section 6.4), which requires separate SCF calculations of the non-aufbau and triplet 9.8.5 QUASI-CLASSICAL MOLECULAR DYNAMICS‣ 9.8 AB INITIO So-called “quasi-classical” trajectories 460, 781, 780 (QCT) put vibrational energy into each mode in the initial velocity setup step, which can improve on the results of purely classical simulations, for example in the calculation of photoelectron 525 or infrared spectra. 801 Improvements include better agreement of spectral linewidths with experiment at lower temperatures and better 11.2.5 BASIC EXCITED-STATE ANALYSIS OF CIS AND TDDFT WAVE For CIS, TDHF, and TDDFT excited-state calculations, we have already mentioned that Mulliken population analysis of the excited-state electron densities may be requested by setting POP_MULLIKEN = -1, and multipole moments of the excited-state densities will be generated if CIS_MOMENTS = TRUE.Another useful decomposition for excited states is to separate the excitation into “particle” and 11.2.1 POPULATION ANALYSIS‣ 11.2 WAVE FUNCTION ANALYSIS A more stable alternative to Mulliken or Löwdin charges are the so-called “ChElPG” charges (“Charges from the Electrostatic Potential on a Grid”). 120 These are the atom-centered charges that provide the best fit to the molecular electrostatic potential, evaluated on a real-space grid outside of the van der Waals region and subject to the constraint that the sum of the ChElPG charges 4.5.5 LEVEL-SHIFTING‣ 4.5 CONVERGING SCF CALCULATIONS Level-shifting is an old technique that may facilitate SCF convergence in systems having small HOMO/LUMO gaps. 842, 383, 330 If the gap is small, a simple Fock matrix diagonalization (Roothaan step) may alter the energetic ordering of the molecular orbitals, so that after re-populating the electrons according to the aufbau principle, the overall effect is a discontinuous switch in the electron INTRODUCING Q-CHEM 5.4: FACILITATING WORLDWIDE SCIENTIFIC Facilitating Worldwide Scientific Breakthroughs. Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Find out about Q-Chem’s features or try Q-Chem for free. If playback doesn't begin shortly, try restartingyour device.
Q-CHEM 5.3 USER’S MANUAL Q-Chem 5.3 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the 4.4.1 INITIAL GUESS TYPES‣ 4.4 SCF INITIAL GUESS ‣ CHAPTER The core Hamiltonian guess simply obtains the guess MO coefficients by diagonalizing the core Hamiltonian matrix in Eq. (4.19).It is also commonly known as the one-electron guess, as it completely ignores interelectronic interactions. 5.5.2 STANDARD QUADRATURE GRIDS‣ 5.5 DFT NUMERICAL Four different “standard grids" are available in Q-Chem, designated SG-n, for n = 0, 1, 2, or 3; both quality and the computational cost of these grids increases with n.These grids are constructed starting from a “parent” grid (N r, N Ω) consisting of N r radial spheres with N Ω angular (Lebedev) grid points on each, then systematically pruning the number of angular points in regions 4.6.2 CONTINUOUS FAST MULTIPOLE METHOD (CFMM)‣ 4.6 LARGE The quantum chemical Coulomb problem, perhaps better known as the DFT bottleneck, has been at the forefront of many research efforts throughout the 1990s. 11.5.1 THEORETICAL BACKGROUND‣ 11.5 EFFECTIVE FRAGMENT Q-Chem 5.4 User’s Manual. 1 Introduction; 2 Installation, Customization, and Execution; 3 Q-Chem Inputs; 4 Self-Consistent Field Ground-State Methods; 5 Density Functional Theory; 6 Wave Function-Based Correlation Methods; 7 Open-Shell and Excited-State Methods; 8 Basis Sets and Effective Core Potentials; 9 Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics 10.9.5 VIBRATIONALLY-RESOLVED ELECTRONIC SPECTRA AND Q-Chem 5.4 User’s Manual. 1 Introduction; 2 Installation, Customization, and Execution; 3 Q-Chem Inputs; 4 Self-Consistent Field Ground-State Methods; 5 Density Functional Theory; 6 Wave Function-Based Correlation Methods; 7 Open-Shell and Excited-State Methods; 8 Basis Sets and Effective Core Potentials; 9 Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics 5.7.5 MANY-BODY DISPERSION (MBD) METHOD‣ 5.7 DFT METHODS Unlike earlier DFT-D methods that were strictly (atomic) pairwise-additive, DFT-D3 includes three-body (triatomic) corrections. These terms are significant for non-covalent complexes assembled from large monomers, 617 Lao K. U., Herbert J. M. J. Chem. Theory Comput. 10.5.4 DIRECT GENERATION OF “CUBE” FILES‣ 10.5 VISUALIZING As an alternative to the output format discussed above, all of the $plots data may be output directly to a sub-directory named plots in the job’s scratch directory 12.13.2 JOB CONTROL FOR SAPT CALCULATIONS‣ 12.13 SYMMETRY Q-Chem ’s implementation of SAPT0 was designed from the start as a correction for XPol calculations, affording the “XSAPT” method that is described in Section 12.14.As such, even a traditional SAPT0 calculation is requested by setting JOBTYPE = XSAPT.However, whereas XSAPT calculations are based on XPol wave functions for the monomers, which can capture many-body polarization effects in Q-CHEM 5.4 USER’S MANUAL Q-Chem 5.4 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the Q-CHEM 5.0 USER’S MANUAL : BASIS SET SYMBOLIC REPRESENTATIONBASIS SETDEF2 BASIS SETSDD BASIS SETTURBOMOLE BASIS SETPOPLE BASIS SETS Q-Chem will automatically check for linear dependence in the basis set, and will project out the near-degeneracies, if they exist. This will result in there being slightly fewer molecular orbitals than there are basis functions. Q-Chem checks for linear-dependence by 2 INSTALLATION, CUSTOMIZATION, AND EXECUTION‣ Q-CHEM 5.3 Chapter 2 Installation, Customization, and Execution. 2.1 Installation Requirements; 2.2 Installing Q-Chem 8 BASIS SETS AND EFFECTIVE CORE POTENTIALS‣ Q-CHEM 5.3 Chapter 8 Basis Sets and Effective Core Potentials. 8.1 Introduction to Basis Sets; 8.2 Built-In Basis Sets Q-CHEM 4.3 USER’S MANUAL : WAVEFUNCTION ANALYSIS where is the nuclear charge of , is the isolated ground-state atomic density of atom , and is the molecular density. The sum goes over all atoms in the molecule. Thus computing Hirshfeld charges requires a self-consistent calculation of the isolated atomic densities (the promolecule) as well as the total molecule. Q-CHEM 5.0 USER’S MANUAL : RESTRICTED OPEN-SHELL KOHN-SHAM 6.5 Restricted Open-Shell Kohn-Sham Method for -SCF Calculations of Excited States. Q-Chem provides access to certain singlet excited states – namely, those well-described by a single-electron HOMO-LUMO transition – via restricted open-shell Kohn-Sham (ROKS) theory. In contrast to the MOM approach (see Section 6.4), which requires separate SCF calculations of the non-aufbau and triplet 9.8.5 QUASI-CLASSICAL MOLECULAR DYNAMICS‣ 9.8 AB INITIO So-called “quasi-classical” trajectories 460, 781, 780 (QCT) put vibrational energy into each mode in the initial velocity setup step, which can improve on the results of purely classical simulations, for example in the calculation of photoelectron 525 or infrared spectra. 801 Improvements include better agreement of spectral linewidths with experiment at lower temperatures and better 11.2.5 BASIC EXCITED-STATE ANALYSIS OF CIS AND TDDFT WAVE For CIS, TDHF, and TDDFT excited-state calculations, we have already mentioned that Mulliken population analysis of the excited-state electron densities may be requested by setting POP_MULLIKEN = -1, and multipole moments of the excited-state densities will be generated if CIS_MOMENTS = TRUE.Another useful decomposition for excited states is to separate the excitation into “particle” and 11.2.1 POPULATION ANALYSIS‣ 11.2 WAVE FUNCTION ANALYSIS A more stable alternative to Mulliken or Löwdin charges are the so-called “ChElPG” charges (“Charges from the Electrostatic Potential on a Grid”). 120 These are the atom-centered charges that provide the best fit to the molecular electrostatic potential, evaluated on a real-space grid outside of the van der Waals region and subject to the constraint that the sum of the ChElPG charges 4.5.5 LEVEL-SHIFTING‣ 4.5 CONVERGING SCF CALCULATIONS Level-shifting is an old technique that may facilitate SCF convergence in systems having small HOMO/LUMO gaps. 842, 383, 330 If the gap is small, a simple Fock matrix diagonalization (Roothaan step) may alter the energetic ordering of the molecular orbitals, so that after re-populating the electrons according to the aufbau principle, the overall effect is a discontinuous switch in the electron Q-CHEM 5.4 USER’S MANUAL Q-Chem 5.4 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the Q-CHEM 5.0 USER’S MANUAL : BASIS SET SYMBOLIC REPRESENTATIONBASIS SETDEF2 BASIS SETSDD BASIS SETTURBOMOLE BASIS SETPOPLE BASIS SETS Q-Chem will automatically check for linear dependence in the basis set, and will project out the near-degeneracies, if they exist. This will result in there being slightly fewer molecular orbitals than there are basis functions. Q-Chem checks for linear-dependence by 2 INSTALLATION, CUSTOMIZATION, AND EXECUTION‣ Q-CHEM 5.3 Chapter 2 Installation, Customization, and Execution. 2.1 Installation Requirements; 2.2 Installing Q-Chem 8 BASIS SETS AND EFFECTIVE CORE POTENTIALS‣ Q-CHEM 5.3 Chapter 8 Basis Sets and Effective Core Potentials. 8.1 Introduction to Basis Sets; 8.2 Built-In Basis Sets Q-CHEM 4.3 USER’S MANUAL : WAVEFUNCTION ANALYSIS where is the nuclear charge of , is the isolated ground-state atomic density of atom , and is the molecular density. The sum goes over all atoms in the molecule. Thus computing Hirshfeld charges requires a self-consistent calculation of the isolated atomic densities (the promolecule) as well as the total molecule. Q-CHEM 5.0 USER’S MANUAL : RESTRICTED OPEN-SHELL KOHN-SHAM 6.5 Restricted Open-Shell Kohn-Sham Method for -SCF Calculations of Excited States. Q-Chem provides access to certain singlet excited states – namely, those well-described by a single-electron HOMO-LUMO transition – via restricted open-shell Kohn-Sham (ROKS) theory. In contrast to the MOM approach (see Section 6.4), which requires separate SCF calculations of the non-aufbau and triplet 9.8.5 QUASI-CLASSICAL MOLECULAR DYNAMICS‣ 9.8 AB INITIO So-called “quasi-classical” trajectories 460, 781, 780 (QCT) put vibrational energy into each mode in the initial velocity setup step, which can improve on the results of purely classical simulations, for example in the calculation of photoelectron 525 or infrared spectra. 801 Improvements include better agreement of spectral linewidths with experiment at lower temperatures and better 11.2.5 BASIC EXCITED-STATE ANALYSIS OF CIS AND TDDFT WAVE For CIS, TDHF, and TDDFT excited-state calculations, we have already mentioned that Mulliken population analysis of the excited-state electron densities may be requested by setting POP_MULLIKEN = -1, and multipole moments of the excited-state densities will be generated if CIS_MOMENTS = TRUE.Another useful decomposition for excited states is to separate the excitation into “particle” and 11.2.1 POPULATION ANALYSIS‣ 11.2 WAVE FUNCTION ANALYSIS A more stable alternative to Mulliken or Löwdin charges are the so-called “ChElPG” charges (“Charges from the Electrostatic Potential on a Grid”). 120 These are the atom-centered charges that provide the best fit to the molecular electrostatic potential, evaluated on a real-space grid outside of the van der Waals region and subject to the constraint that the sum of the ChElPG charges 4.5.5 LEVEL-SHIFTING‣ 4.5 CONVERGING SCF CALCULATIONS Level-shifting is an old technique that may facilitate SCF convergence in systems having small HOMO/LUMO gaps. 842, 383, 330 If the gap is small, a simple Fock matrix diagonalization (Roothaan step) may alter the energetic ordering of the molecular orbitals, so that after re-populating the electrons according to the aufbau principle, the overall effect is a discontinuous switch in the electron INTRODUCING Q-CHEM 5.4: FACILITATING WORLDWIDE SCIENTIFIC Facilitating Worldwide Scientific Breakthroughs. Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Find out about Q-Chem’s features or try Q-Chem for free. If playback doesn't begin shortly, try restartingyour device.
Q-CHEM 5.3 USER’S MANUAL Q-Chem 5.3 User’s Manual . Contents. 1 Introduction. 1.1 About This Manual; 1.2 Q-Chem, Inc.. 1.2.1 Contact Information and Customer Support; 1.2.2 About the 4.4.1 INITIAL GUESS TYPES‣ 4.4 SCF INITIAL GUESS ‣ CHAPTER The core Hamiltonian guess simply obtains the guess MO coefficients by diagonalizing the core Hamiltonian matrix in Eq. (4.19).It is also commonly known as the one-electron guess, as it completely ignores interelectronic interactions. 5.5.2 STANDARD QUADRATURE GRIDS‣ 5.5 DFT NUMERICAL Four different “standard grids" are available in Q-Chem, designated SG-n, for n = 0, 1, 2, or 3; both quality and the computational cost of these grids increases with n.These grids are constructed starting from a “parent” grid (N r, N Ω) consisting of N r radial spheres with N Ω angular (Lebedev) grid points on each, then systematically pruning the number of angular points in regions 4.6.2 CONTINUOUS FAST MULTIPOLE METHOD (CFMM)‣ 4.6 LARGE The quantum chemical Coulomb problem, perhaps better known as the DFT bottleneck, has been at the forefront of many research efforts throughout the 1990s. 11.5.1 THEORETICAL BACKGROUND‣ 11.5 EFFECTIVE FRAGMENT Q-Chem 5.4 User’s Manual. 1 Introduction; 2 Installation, Customization, and Execution; 3 Q-Chem Inputs; 4 Self-Consistent Field Ground-State Methods; 5 Density Functional Theory; 6 Wave Function-Based Correlation Methods; 7 Open-Shell and Excited-State Methods; 8 Basis Sets and Effective Core Potentials; 9 Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics 10.9.5 VIBRATIONALLY-RESOLVED ELECTRONIC SPECTRA AND Q-Chem 5.4 User’s Manual. 1 Introduction; 2 Installation, Customization, and Execution; 3 Q-Chem Inputs; 4 Self-Consistent Field Ground-State Methods; 5 Density Functional Theory; 6 Wave Function-Based Correlation Methods; 7 Open-Shell and Excited-State Methods; 8 Basis Sets and Effective Core Potentials; 9 Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics 5.7.5 MANY-BODY DISPERSION (MBD) METHOD‣ 5.7 DFT METHODS Unlike earlier DFT-D methods that were strictly (atomic) pairwise-additive, DFT-D3 includes three-body (triatomic) corrections. These terms are significant for non-covalent complexes assembled from large monomers, 617 Lao K. U., Herbert J. M. J. Chem. Theory Comput. 10.5.4 DIRECT GENERATION OF “CUBE” FILES‣ 10.5 VISUALIZING As an alternative to the output format discussed above, all of the $plots data may be output directly to a sub-directory named plots in the job’s scratch directory 12.13.2 JOB CONTROL FOR SAPT CALCULATIONS‣ 12.13 SYMMETRY Q-Chem ’s implementation of SAPT0 was designed from the start as a correction for XPol calculations, affording the “XSAPT” method that is described in Section 12.14.As such, even a traditional SAPT0 calculation is requested by setting JOBTYPE = XSAPT.However, whereas XSAPT calculations are based on XPol wave functions for the monomers, which can capture many-body polarization effects in Skip to main content* Explore
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WORMIT AWARD MINI-SYPOSIUM 2021: "DEVELOPMENT AND APPLICATIONS OF COUPLED-CLUSTER METHODS FOR X-RAY SPECTROSCOPY" You are invited to join us for this year's Michael Wormit Award Mini-Symposium. Q-Chem's next webinar will be presented by the 2021 award winner, Dr. Marta Lopez-Vidal, "Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy". The webinar celebration will be held on Monday, June 7th, 11 a.m. PDT. For more information and to register, please click our registration link…
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Q-CHEM 5.4 HAS BEEN RELEASED! Q-Chem is pleased to introduce our latest release, Q-Chem 5.4. Its improved performance means that your computational work will run more efficiently so you can be more productive. Check out the new features and consider upgrading today! WEBINAR 51: "IMPLICIT SOLVATION MODELS IN Q-CHEM, FOR GROUND AND EXCITED STATES" - AVAILABLE TO VIEW Q-Chem's 51st webinar, "Implicit Solvation Models in Q-Chem, for Ground and Excited States" presented by Prof. John Herbert on May 26th, can now be viewed on our website . WEBINAR 50: "WHAT'S NEW IN Q-CHEM 5.4"-AVAILABLE TO VIEW If you missed our webinar, "What's New in Q-Chem 5.4," presented on May 6th by Dr. Evgeny Epifanovsky, it is now available to view.
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WORMIT AWARD MINI-SYPOSIUM 2021: "DEVELOPMENT AND APPLICATIONS OF COUPLED-CLUSTER METHODS FOR X-RAY SPECTROSCOPY" You are invited to join us for this year's Michael Wormit Award Mini-Symposium. Q-Chem's next webinar will be presented by the 2021 award winner, Dr. Marta Lopez-Vidal, "Development and… Read More Q-CHEM 5.4 HAS BEEN RELEASED! Q-Chem is pleased to introduce our latest release, Q-Chem 5.4. Its improved performance means that your computational work will run more efficiently so you can be more productive. … Read More WEBINAR 51: "IMPLICIT SOLVATION MODELS IN Q-CHEM, FOR GROUND AND EXCITED STATES" - AVAILABLE TO VIEW Q-Chem's 51st webinar, "Implicit Solvation Models in Q-Chem, for Ground and Excited States" presented by Prof. John Herbert on May 26th, can now be viewed on our website… Read More WEBINAR 50: "WHAT'S NEW IN Q-CHEM 5.4"-AVAILABLE TO VIEW If you missed our webinar, "What's New in Q-Chem 5.4," presented on May 6th by Dr. Evgeny Epifanovsky, it is now available to view.
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