mirror of
https://git.FreeBSD.org/ports.git
synced 2024-11-30 01:15:52 +00:00
25 lines
1.1 KiB
Plaintext
25 lines
1.1 KiB
Plaintext
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
|
|
properties of atoms and molecules from first principles using the time
|
|
independent Schrodinger 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.
|
|
|
|
Capabilities
|
|
o Closed shell and general restricted open shell Hartree-Fock energies and
|
|
gradients
|
|
o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
|
|
perturbation theory (ZAPT2) energies.
|
|
o Second order closed shell Moller-Plesset perturbation theory energies and
|
|
gradients.
|
|
o Robust internal coordinate geometry optimizer that efficiently optimizes
|
|
molecules with many degrees of freedom.
|
|
|
|
You can also validate your mpqc binaries when you employ other settings by:
|
|
% make validate >& validate.log &
|
|
(it may take few days, though)
|
|
For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
|
|
or http://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html.
|
|
|
|
WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
|