ORCA

go back to Main Page, Computational Resources, Computational Codes

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

Orca is provisionally installed in Kimik2 quads, currently it only uses one of the nodes, and will be re-installed soon to take benefit from parallelization.

qs orca nameinput.in

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.