Software update: the ORCA program system, version 4.0

被引：6215

作者：

Neese, Frank ^{[1
]}

机构：

[1] Max Planck Inst Chem Energiekonvers, Abt Mol Theorie & Spektroskopie, Mulheim, Germany

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2018年 / 8卷 / 01期

关键词：

ORBITAL COUPLED-CLUSTER; RELATIVISTIC BASIS-SETS; AUTOMATIC-GENERATION; HARTREE-FOCK; ENERGIES; SPECTROSCOPY; EFFICIENT; MOLECULES;

D O I：

10.1002/wcms.1327

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. (C) 2017 Wiley Periodicals, Inc.

引用

页数：6

共 48 条

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