Molpro: a general-purpose quantum chemistry program package (Q56386592)

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object named as

Peter J. Knowles

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author name string

Gerald Knizia

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Frederick R. Manby

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Martin Schütz

Wiley Interdisciplinary Reviews: Computational Molecular Science

5

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publication date

21 July 2011

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published in

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volume

2

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issue

2

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page(s)

242-253

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cites work

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

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Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

21 January 2018

1 reference

Ab initiocalculation of force constants and equilibrium geometries

21 January 2018

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PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

21 January 2018

1 reference

A quadratically convergent MCSCF method for the simultaneous optimization of several states

21 January 2018

1 reference

The self‐consistent electron pairs method for multiconfiguration reference state functions

21 January 2018

1 reference

A new determinant-based full configuration interaction method

21 January 2018

1 reference

A second order multiconfiguration SCF procedure with optimum convergence

21 January 2018

1 reference

An efficient second-order MC SCF method for long configuration expansions

21 January 2018

1 reference

An efficient internally contracted multiconfiguration–reference configuration interaction method

21 January 2018

1 reference

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

21 January 2018

1 reference

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

21 January 2018

1 reference

Poisson equation in the Kohn-Sham Coulomb problem.

21 January 2018

1 reference

Multicore Parallelization of Kohn-Sham Theory.

21 January 2018

1 reference

Approximate treatment of higher excitations in coupled-cluster theory.

21 January 2018

1 reference

Introduction of n-electron valence states for multireference perturbation theory

21 January 2018

1 reference

n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

21 January 2018

1 reference

General orbital invariant MP2-F12 theory.

21 January 2018

1 reference

Correlation regions within a localized molecular orbital approach.

21 January 2018

1 reference

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

21 January 2018

1 reference

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

21 January 2018

1 reference

Local CC2 electronic excitation energies for large molecules with density fitting.

21 January 2018

1 reference

Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting.

21 January 2018

1 reference

Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties

21 January 2018

1 reference

A light-resistant organic sensitizer for solar-cell applications

21 January 2018

1 reference

Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

21 January 2018

1 reference

Toward large scale vibrational configuration interaction calculations.

21 January 2018

1 reference

Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies

21 January 2018

1 reference

Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60.

21 January 2018

1 reference

The generalized Douglas–Kroll transformation

21 January 2018

1 reference

Parallel programming interface for distributed data

21 January 2018

1 reference

Improved version of parallel programming interface for distributed data with multiple helper servers

21 January 2018

1 reference

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

21 January 2018

1 reference

Fast Hartree–Fock theory using local density fitting approximations

21 January 2018

1 reference

Automatic code generation in density functional theory

21 January 2018

1 reference

Massively Multicore Parallelization of Kohn−Sham Theory

21 January 2018

1 reference