[4027] in Software_Announce
ORCA quantum computational chemistry application installed on
daemon@ATHENA.MIT.EDU (Alex T Prengel)
Thu Feb 20 16:32:54 2014
From: Alex T Prengel <alexp@MIT.EDU>
To: software-announce@mit.edu
Cc: alexp@mit.edu, cfyi@mit.edu, ccummins@mit.edu, rutledge@mit.edu,
tonyw@mit.edu
Date: Thu, 20 Feb 2014 16:32:30 -0500
I've installed ORCA on Athena. ORCA is a general-purpose computational
quantum chemistry application with emphasis on spectroscopic properties
of open-shell molecules. The version on Athena is configured to be able
to do parallel computation on up to the number of CPU cores in the
computer it is currently running on. To use it:
add -f orca-chem
orca file.inp >file.out &
where file.inp is the computation's input file, and output is put in
file.out. A manual is at
https://web.mit.edu/orca-chem_v3.0.1/orca_manual_3_0_1.pdf
and the license is at https://web.mit.edu/orca-chem_v3.0.1/LICENSE (ORCA
is proprietary software and comes with certain obligations detailed in
the license).
Additional information is at
https://web.mit.edu/orca-chem_v3.0.1/README.athena
Alex
