ORCA
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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)
How to send:
qs orcaVERSION.QUEUE INPUTNAME.in NMACHINES
where:
VERSION could be 27 (for version 2.7) or 28 (for version 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.
Useful things
RIJCOSX with B3LYP:
! B3LYP RIJCOSX TZVP TZV/J Grid4 GridX4 NoFinalGrid TightSCF Opt
.....................................
RI-DFT with B3LYP & VDW corrections:
! B3LYP VDW RIJCOSX TZVP TZV/J Grid4 GridX4 NoFinalGrid TightSCF Opt
Note: You can choose which version of VDW corrections you need,
VDW06 (i.e. Grimme's paper from 2006)
VDW10 (the latest version that is implemented in ORCA).
If you just specify VDW, then the program will use the latest available version by default.
Note: B2PLYP-D means "B2PLYP VDW"
Eg:
! RI-B2PLYP VDW def2-TZVPP def2-TZVPP/C Grid4 NoFinalGrid VeryTightSCF
! RI-mPW2PLYP VDW def2-TZVPP def2-TZVPP/C Grid4 NoFinalGrid VeryTightSCF .....................................
SCS-MP2:
! RI-SCS-MP2 def2-TZVPP def2-TZVPP/C VeryTightSCF Opt
Note: You could use it with RI because this is much faster
.....................................
CCSD(T:
! CCSD(T) cc-pVTZ VeryTightSCF and you can add more memory if needed only with %maxcore 2000
Note: for CCSD(T) optimizations are not possible, but only single points. .....................................
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