• формат pdf
  • размер 16.2 МБ
  • добавлен 10 июля 2011 г.
Neese F. ORCA Manual for ab initio, DFT and semiempirical SCF-MO package
University of Bonn, 2010, 489 p. Version 2.8-20 September 2010
Manual 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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