ENGLISH

ORCA Manual for ab initio, DFT and semiempirical SCF-MO package

By Neese F.

Book information

Language
english
Format
PDF
Filesize
16 MB (16991733 bytes)
Pages
\489
Topic
Chemistry Chemical
Library
twirpx
Time added
2017-08-07 07:01:42
Химия и химическая промышленность;Информационные т

Description

University of Bonn, 2010. — 489 p. Version 2.8-20 September 2010Manual for Quantum Chemistry computational package ORCA. ORCA package is free of charge and can be installed on all computation facilities.This manual provides a description and explanation on how to set up Ab initio, HF, DFT, TD-DFT, MP2, CI, CCSD(T), semiempirical calculations, geometry optimization, etc. calculations.

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