Molpro: a general-purpose quantum chemistry program package

被引：3251

作者：

Werner, Hans-Joachim ^{[1
]}

Knowles, Peter J. ^{[2
]}

Knizia, Gerald ^{[1
]}

Manby, Frederick R. ^{[3
]}

Schuetz, Martin ^{[4
]}

机构：

[1] Univ Stuttgart, Inst Theoret Chem, D-7000 Stuttgart, Germany

[2] Cardiff Univ, Sch Chem, Cardiff, S Glam, Wales

[3] Univ Bristol, Sch Chem, Bristol, Avon, England

[4] Univ Regensburg, Inst Phys & Theoret Chem, D-8400 Regensburg, Germany

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2012年 / 2卷 / 02期

关键词：

ANALYTICAL ENERGY GRADIENTS; ELECTRON CORRELATION METHODS; MULTIREFERENCE PERTURBATION-THEORY; LOCAL CORRELATION METHODS; FULLY-VARIATIONAL OPTIMIZATION; COUPLED-CLUSTER THEORY; AB-INITIO CALCULATION; WAVE-FUNCTIONS; MULTICORE PARALLELIZATION; EQUILIBRIUM GEOMETRIES;

D O I：

10.1002/wcms.82

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molpro (available at ) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. (c) 2011 John Wiley & Sons, Ltd.

引用

页码：242 / 253

页数：12

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