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Package mpqc

Ab-inito chemistry program


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.

Version: 2.3.1

See also: mpqc-devel.

General Commands

molrender The molrender program reads a molecule from an input file and can render it in a variety of ways. The output is an OOGL file that the Geomview program can read…
mpqcrun The mpqcrun program simplifies running MPQC.
scls The scls program is used to list objects in checkpoint files.
scpr The scpr program is used to print out objects in checkpoint files.