Orca

By default we are now on orca 5.0.2.
If you need the previous version, it is available as

/usr/local/bin/orca_4_2_1

Helpful documentation on orca input library is at:

https://sites.google.com/site/orcainputlibrary/home

and a fairly robust manual for orca_manual_5_0_2 as a pdf.

To use the parallel version on nscc with openmpi, remove any references in your shell configuration files (.cshrc, .profile, etc) to /usr/lib64/openmpi. I have created two scripts (linked in /usr/local/bin) to configure your shell (if needed) to force openmpi 4.11 to be used.

setuporcampi4.sh for bash, sh and zsh

setuporcampi4.cah for tcsh, and csh

Here is an example .inp file to try:

Create a file on nscc and name it  clor.inp

#
# C10H8-alkyne
! B3LYP def2-SVP Opt
%pal
nproc 12
end

! FREQ

* internal 0 1
C 0 0 0 0.0000000 0.0000000 0.0000000
C 1 0 0 1.5769740 0.0000000 0.0000000
C 2 1 0 1.3460916 120.41797 0.0000000
C 3 2 1 1.3443879 121.14908 179.28077
C 4 3 2 1.3439215 121.14041 -0.0697014
C 5 4 3 1.3421031 119.91535 0.0198914
C 6 5 4 1.3359297 117.14368 -0.0997511
C 7 6 5 1.3062365 131.63996 179.33332
C 8 7 6 1.2101867 142.55762 -176.25233
C 1 2 3 1.5891901 122.30784 172.83187
H 10 1 2 1.1146801 113.28380 127.01857
H 10 1 2 1.1147495 112.20443 -105.56473
H 6 5 4 1.1033310 121.55952 179.73124
H 5 6 7 1.1037519 119.93630 -179.99015
H 4 5 6 1.1040174 119.39642 179.92038
H 3 4 5 1.1032885 119.37573 179.67780
H 1 2 3 1.1159271 104.93495 -65.317367
H 1 2 3 1.1156560 107.79660 47.361850
*

Now in the directory that you put that file

/usr/local/bin/orca clor.inp

NOTE THE FULL PATH call of orca!

If you want to run in single thread mode you don’t have to use it, but the way the author implemented openmpi, you must use the full path to orca to get it to find all the dependencies. Ugly, IMHO.