The GAMESS-UK electronic structure package: algorithms, developments and applications (Q56980015)

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John Kendrick

object named as

John Kendrick

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author name string

Martyn F. Guest

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Ian J. Bush

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Huub J. J. Van Dam

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Joop H. Van Lenthe

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Remco W. A. Havenith

General atomic and molecular electronic structure system

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publication date

20 March 2005

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published in

Molecular Physics

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volume

103

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issue

6-8

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page(s)

719-747

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cites work

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Computation of electron repulsion integrals involving contracted Gaussian basis functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Convergence acceleration of iterative sequences. the case of scf iteration

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

ImprovedSCF convergence acceleration

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Linear scaling computation of the Fock matrix. V. Hierarchical Cubature for numerical integration of the exchange-correlation matrix

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Bonded-atom fragments for describing molecular charge densities

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

A parallel second-order Møller-Plesset gradient

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Magnetic properties and aromaticity of o-, m-, and p-benzyne

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Structure of isocitrate lyase, a persistence factor of Mycobacterium tuberculosis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Natural population analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Inhibition and substrate recognition--a computational approach applied to HIV protease

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Improved radial grids for quadrature in molecular density‐functional calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

An efficient closed-shell singles and doubles coupled-cluster method

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331340592