CCL: GPL'ed quantum chemistry software
- From: Toomas Tamm <tt-ccl[A]kky.ttu.ee>
- Subject: CCL: GPL'ed quantum chemistry software
- Date: Mon, 31 Oct 2005 11:10:16 +0200
Sent to CCL by: Toomas Tamm [tt-ccl%a%kky.ttu.ee]
For information to anyone who might be interested in developing /
using GPL'ed QC software: such projects do exist, one of them being
MPQC, http://www.mpqc.org/ .
Despite what its name implies (MPQC
stands for Massively Parallel Quantum Chemistry), it also runs
reasonably fast on single workstations and small clusters.
Here is a list of current capabilities from their web-page:
* 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.
I am in no way associated with the development (I wish I had time for
that... ) but I guess this may be turned into a major QC program if
more people would contribute.
On the solid-state / plane-wave side, a similar project is abinit
( http://www.abinit.org/ )
.
--
Toomas Tamm e-mail: tt-ccl at kky.ttu.ee
Chair of Inorganic Chemistry voice: INT+372-620-2810
Tallinn University of Technology fax: INT+372-620-2828
Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/