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History of commit frequency

CVS Commit History:


   2013-04-07 22:49:45 by Blue Rats | Files touched by this commit (91)
Log message:
Edited DESCR in the case of:
 File too long (should be no more than 24 lines).
 Line too long (should be no more than 80 characters).
 Trailing empty lines.
 Trailing white-space.
Trucated the long files as best as possible while preserving the most info
contained in them.
   2013-04-06 16:09:35 by Blue Rats | Files touched by this commit (22)
Log message:
Various MASTER_SITES-related fixes.
   2013-04-02 00:23:17 by Aleksej Saushev | Files touched by this commit (1)
Log message:
Leave a note about Tk dependency so that the story doesn't repeat.
Skip interpreter check for tkmolrender.
   2013-04-01 20:39:05 by Aleksej Saushev | Files touched by this commit (1)
Log message:
Revert. It doesn't require Tk to be functional.
   2013-04-01 10:30:07 by Steven Drake | Files touched by this commit (1)
Log message:
Uses wish at runtime.
   2013-03-16 13:43:27 by Aleksej Saushev | Files touched by this commit (8) | Imported package
Log message:
Import MPQC 2.3.1 as biology/mpqc

MPQC is the Massively Parallel Quantum Chemistry Program.
It computes properties of atoms and molecules from first
principles using the time independent Schroedinger 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.


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