MPQC
MPQC (Massively
Parallel Quantum Chemistry Program) computes
properties of atoms and molecules from first principles using the time
independent Schrödinger equation.
It also includes an internal coordinate geometry optimizer.
MPQC 2.3.1
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Price
Free to download
Size
2.5MB
License
GNU LGPL
Developer
Curtis Janssen
Website
www.mpqc.org
System Requirements
BLAS
LAPACK 3.0
Perl
Optional:
MPI
Libint
Cca-chem-generic
Support
Sites:
Documentation,
Wiki,
Mailing
Lists
Selected
Reviews:
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Features include:
- Object-oriented design
- Parallel processing
- 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 Møller-Plesset
perturbation theory energies and gradients
- Second order Møller-Plesset perturbation theory
including an R12 correlation factor using an auxilary basis set [(ABS)
MP2-R12]. Energies of closed-shell systems are supported
- Robust internal coordinate geometry optimizer that
efficiently optimizes molecules with many degrees of freedom. Nearly
arbitrary internal coordinate constraints can be handled
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Last Updated Saturday, April 13 2013 @ 03:54 PM EDT
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