CCL: GPL'ed quantum chemistry software

 Sent to CCL by: Toomas Tamm []
 For information to anyone who might be interested in developing /
 using GPL'ed QC software: such projects do exist, one of them being
 MPQC, .
 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
 ( )
 Toomas Tamm                                 e-mail: tt-ccl at
 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