a84b8946bf
Other port changes: * Add the graphviz dependency * Patch one #include that isn't found by default for some reason * Fix WWW
34 lines
1.6 KiB
Plaintext
34 lines
1.6 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 single many-core computers to massively parallel computers.
|
|
Its design is object oriented, using the C++ programming language.
|
|
|
|
Capabilities
|
|
* Closed shell, unrestricted and general restricted open shell Hartree-Fock
|
|
energies and gradients.
|
|
* Closed shell, unrestricted and general restricted open shell density
|
|
functional theory energies and gradients.
|
|
* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
|
|
perturbation theory (ZAPT2) energies.
|
|
* Second order closed shell Moller-Plesset perturbation theory energies and
|
|
gradients.
|
|
* Second order Moller-Plesset perturbation theory including an R12/F12
|
|
correlation factor. Energies of closed- and open-shell systems are
|
|
supported.
|
|
* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
|
|
Psi3 code and via native (experimental) implementation.
|
|
* Explicitly-correlated multireference methods (MRCI, CASPT2) via
|
|
interfaces to GAMESS and MOLCAS codes.
|
|
* Robust internal coordinate geometry optimizer that efficiently optimizes
|
|
molecules with many degrees of freedom. Nearly arbitrary internal
|
|
coordinate constraints can be handled.
|
|
|
|
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://www.mpqc.org/mpqc-html/mpqcval.html
|
|
|
|
WWW: https://mpqc.org/
|