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Diffstat (limited to 'science/mpqc/pkg-descr')
| -rw-r--r-- | science/mpqc/pkg-descr | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/science/mpqc/pkg-descr b/science/mpqc/pkg-descr new file mode 100644 index 000000000000..c3a29afa4e15 --- /dev/null +++ b/science/mpqc/pkg-descr @@ -0,0 +1,22 @@ +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 + +Closed shell and general restricted open shell Hartree-Fock 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. + +Robust internal coordinate geometry optimizer that efficiently optimizes +molecules with many degrees of freedom. + +WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/ |