Package mpqc

Ab-inito chemistry program

http://www.mpqc.org/

MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrödinger equation. It runs on a wide range of
architectures ranging from individual workstations to symmetric
multiprocessors to massively parallel computers. Its design is object
oriented, using the C++ programming language.

General Commands (Section 1)
molrender
If you have wish installed, tkmolrender script can be run to bring up a simple GUI to let you set up the molrender options.
mpqc
The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules, ab initio, on a wide variety of computer architectures. MPQC can...
mpqcrun
The mpqcrun program simplifies the task of running MPQC on multiple input files. Although it was primarily designed to run the validation suite, mpqcrun, is...
scls
scls takes the following command line options followed by a list of files.
scpr
scpr takes the following command line options followed by a list of files.