MOLCAS: a program package for computational chemistry (Q57685363)

2

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Luis Seijo

object named as

Luis Seijo

11

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Björn Roos

4

object named as

Björn O Roos

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author name string

Gunnar Karlström

1

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Per-Åke Malmqvist

3

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Ulf Ryde

5

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Valera Veryazov

6

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Per-Olof Widmark

7

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Bernd Schimmelpfennig

9

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Pavel Neogrady

Computational Materials Science

10

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publication date

October 2003

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published in

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volume

28

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issue

2

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page(s)

222-239

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cites work

The reduced multiplication scheme of the Rys-Gauss quadrature for 1st order integral derivatives

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

A mean-field spin-orbit method applicable to correlated wavefunctions

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Geometry optimization in redundant internal coordinates

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

On the use of a Hessian model function in molecular geometry optimizations

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

A new approach to variable metric algorithms

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

A family of variable-metric methods derived by variational means

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Conditioning of quasi-Newton methods for function minimization

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

A fifth-order perturbation comparison of electron correlation theories

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Coupled cluster theory for high spin, open shell reference wave functions

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Spin-restricted open-shell coupled-cluster theory

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Polarizable dielectric model of solvation with inclusion of charge penetration effects

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

The coordination of the catalytic zinc in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Quantum chemical geometry optimizations in proteins using crystallographic raw data

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021

Molden: a pre- and post-processing program for molecular and electronic structures.

1 reference

https://api.crossref.org/works/10.1016%2FS0927-0256%2803%2900109-5

7 January 2021