(Q56442890)

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Q-Chem 2.0: a high-performanceab initio electronic structure program package

scientific article published in 2000

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title

Q-Chem 2.0: a high-performanceab initio electronic structure program package (English)

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main subject

general chemistry

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computational mathematics

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David Sherrill

4

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Arieh Warshel

series ordinal

32

object named as

Arieh Warshel

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Martin Head-Gordon

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35

object named as

Martin Head-Gordon

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author name string

Jing Kong

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1

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Christopher A. White

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2

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Anna I. Krylov

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3

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Ross D. Adamson

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5

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Thomas R. Furlani

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6

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Michael S. Lee

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7

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Aaron M. Lee

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8

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Steven R. Gwaltney

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9

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Terry R. Adams

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10

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Christian Ochsenfeld

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11

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Andrew T. B. Gilbert

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12

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Gary S. Kedziora

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13

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Vitaly A. Rassolov

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14

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David R. Maurice

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15

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Nikhil Nair

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16

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Yihan Shao

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17

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Nicholas A. Besley

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18

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Paul E. Maslen

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19

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Jeremy P. Dombroski

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20

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Holger Daschel

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21

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Weimin Zhang

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22

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Prakashan P. Korambath

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23

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Jon Baker

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24

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Edward F. C. Byrd

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25

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Troy Van Voorhis

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26

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Manabu Oumi

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27

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So Hirata

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28

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Chao-Ping Hsu

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29

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Naoto Ishikawa

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30

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Jan Florian

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31

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Benny G. Johnson

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33

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Peter M. W. Gill

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34

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John A. Pople

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36

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David Sherrill

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4

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publication date

2000

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published in

Journal of Computational Chemistry

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volume

21

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issue

16

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page(s)

1532-1548

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cites work

Density-Functional Theory for Time-Dependent Systems

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Coulomb energies via Stewart densities

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Note on an Approximation Treatment for Many-Electron Systems

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Density-functional thermochemistry. III. The role of exact exchange

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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Gaussian-3 (G3) theory for molecules containing first and second-row atoms

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6-31G* basis set for atoms K through Zn

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Natural population analysis

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Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

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High performance computational chemistry: An overview of NWChem a distributed parallel application

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Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

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Computation of Coulomb and exchange radial intracule densities

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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

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A fifth-order perturbation comparison of electron correlation theories

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Empirical density functionals

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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Time-dependent density functional theory for radicals

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The Quantum Theory of the Electron

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Toward a systematic molecular orbital theory for excited states

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Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

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Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

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The prediction of molecular equilibrium structures by the standard electronic wave functions

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Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

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A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

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ImprovedSCF convergence acceleration

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General atomic and molecular electronic structure system

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An improved J matrix engine for density functional theory calculations

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Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

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Coupled cluster response functions

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Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction. Convergence with size and composition of the secondary basis

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Quadratic configuration interaction. A general technique for determining electron correlation energies

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Basis set selection for molecular calculations

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Molecular integrals Over Gaussian Basis Functions

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Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

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Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone

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Identifiers

DOI

10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

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(Q56442890)

Q-Chem 2.0: a high-performanceab initio electronic structure program package

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