ORCA: Difference between revisions
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== How to submit calculations == | == How to submit calculations == | ||
Hi, | |||
finally orca is installed and working in kimik2. | |||
For send parallel calculations you must to touch your input file with the number of processors: | |||
... | |||
! PAL4 | |||
... | |||
(see page 23 of the manual, you can find it in our software repository http://aliga.iciq.es/fsn) | |||
Wow to send: | |||
qs orcaVERSION.QUEUE INPUTNAME.in NMACHINES | |||
where: | |||
VERSION could be 2.7 or 2.8 | |||
QUEUE could be cq4m4 or c4m8 or c8m24 | |||
INPUTNAME is the name of your input | |||
NMACHINES is the number of the machines to use (this parameter have directly relation with ! PALX of the input file) | |||
== Input files== | == Input files== | ||
Revision as of 12:21, 10 January 2011
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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.
How to submit calculations
Hi, finally orca is installed and working in kimik2. For send parallel calculations you must to touch your input file with the number of processors:
...
! PAL4
...
(see page 23 of the manual, you can find it in our software repository http://aliga.iciq.es/fsn)
Wow to send:
qs orcaVERSION.QUEUE INPUTNAME.in NMACHINES
where:
VERSION could be 2.7 or 2.8
QUEUE could be cq4m4 or c4m8 or c8m24
INPUTNAME is the name of your input
NMACHINES is the number of the machines to use (this parameter have directly relation with ! PALX of the input file)
Input files
Single Point Dispersion Calculation Orca_disp.in
Pay attention!
Pay attention to the fact that it starts counting the atom in the coordinates from 0. I. e. In these coordinates:
C 0.000000 0.000000 -1.550099 Br 0.000000 0.000000 0.426228 H 0.000000 1.038299 -1.872463 H 0.899193 -0.519149 -1.872463 H -0.899193 -0.519149 -1.872463
C will be the atom 0, Br the atom 1, and the H the atoms 2, 3 and 4.
The same attends for the numbering of the orbitals.
Manuals
Manual: http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_docman&task=doc_download&gid=24&Itemid=26
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