ORCA: Difference between revisions
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ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. | ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. | ||
== Manual == | |||
Jump-start guide: http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_docman&task=doc_download&gid=25&Itemid=26 | |||
Examples: http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_docman&task=doc_download&gid=26&Itemid=26 | |||
== links == | == links == | ||
http://www.thch.uni-bonn.de/tc/orca/ | http://www.thch.uni-bonn.de/tc/orca/ | ||
Revision as of 11:12, 28 July 2010
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The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger and F. Wennmohs. The binaries of ORCA are available free of charge for academic users for a variety of platforms.
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
Manual
Jump-start guide: http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_docman&task=doc_download&gid=25&Itemid=26
Examples: http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_docman&task=doc_download&gid=26&Itemid=26