Results 201 to 210 of about 23,057 (226)

Array files for computational chemistry: MP2 energies

Journal of Computational Chemistry, 2007
AbstractA simple message‐passing implementation for distributed disk storage, called array files (AF), is described. It is designed primarily for parallelizing computational chemistry applications but it should be useful for any application that handles large amounts of data stored on disk.
Alan R. Ford, Tomasz Janowski, Peter Pulay   +2 more
openaire   +2 more sources

General orbital invariant MP2-F12 theory

The Journal of Chemical Physics, 2007
A general form of orbital invariant explicitly correlated second-order closed-shell Møller-Plesset perturbation theory (MP2-F12) is derived, and compact working equations are presented. Many-electron integrals are avoided by resolution of the identity (RI) approximations using the complementary auxiliary basis set approach.
Werner, HJ, Adler, TB, Manby, FR
openaire   +3 more sources

Investigation of G4(MP2)-XK Theory for Antimony Compounds’ Thermochemistry

Journal of Molecular Modeling, 2022
Cleuton de Souza Silva
exaly  

RI-MP2: First Derivatives and Global Consistency

Theoretical Chemistry Accounts, 1997
Florian Weigend, Marco Häser
exaly  

Møller-Plesset (MP2) Perturbation Theory for Large Molecules

Theoretica Chimica Acta, 1993
Marco Häser
exaly  

?????????????????????????? ?????????????????????? 1',2'-?????????????????????????????? ??? ???????????????????? ?????????????????? ?????????????? ????????????????????????????????????????????: ???????????????????? ??????????????????????, ?????????????????? ???????????????? MP2 ???? DFT

2012
????????????????-??????????i???????? ?????????????? ab initio ???? ??i????i ????????i?? MP2/6-311++G(d,p)//MP2/6-31G(d,p) ?????????????????? ???????????? ??????????????????i???????? ????????i?? ???????????????? 1???,2???-?????????????????????????????? ??? ???????????????????? ?????????????????? ?????????????? ??????????????????????????i??. ?????????????
openaire   +1 more source

The PNO–MP2 Gradient and Its Application to Molecular Geometry Optimisations

Molecular Physics, 2017
Marius S Frank, Christof Hättig, Gunnar Schmitz   +2 more
exaly  

RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method

Journal of Physical Chemistry Letters, 2012
Takeshi Ishikawa, Kazuo Kuwata
exaly  

Direct Relativistic MP2: Properties of Ground State CuF, AgF and AuF

Theoretical Chemistry Accounts, 1997
Trond Saue, Jon K. Laerdahl, Knut Fægri
exaly  

A Comparative DFT-MP2 Study of the Creutz–Taube Ion and Related Systems

Computational and Theoretical Chemistry, 2002
Dennis S Marynick
exaly