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
o Closed shell and general restricted open shell Hartree-Fock energies and
gradients
o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
perturbation theory (ZAPT2) energies.
o Second order closed shell Moller-Plesset perturbation theory energies and
gradients.
o Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom.

You can also validate your mpqc binaries when you employ other settings by:
% make validate >& validate.log &
(it may take few days, though)
For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
or http://www.mpqc.org/mpqc-html/mpqcval.html

WWW: http://www.mpqc.org/

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<div class='path'>path: <a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/log/?id=b355e1d12d05ac7a823944967a1295886a74579b'>root</a>/<a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/log/ports-mgmt?id=b355e1d12d05ac7a823944967a1295886a74579b'>ports-mgmt</a></div><div class='content'><table class='list nowrap'><tr class='nohover'><th></th><th class='left'>Commit message (<a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/log/ports-mgmt?id=b355e1d12d05ac7a823944967a1295886a74579b&amp;showmsg=1'>Expand</a>)</th><th class='left'>Author</th><th class='left'>Age</th><th class='left'>Files</th><th class='left'>Lines</th></tr>
<tr><td class='commitgraph'>* </td><td><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/commit/ports-mgmt?id=3454c431233f866c0a552164f099e2a31ceaeffe'>Log:</a></td><td>dinoex</td><td><span title='2005-07-10 18:05:08 +0800'>2005-07-10</span></td><td>1</td><td><span class='deletions'>-0</span>/<span class='insertions'>+2</span></td></tr>
<tr><td class='commitgraph'>* </td><td><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/commit/ports-mgmt?id=8ff6a6ef5676172be376a835ffa7559cb3a0a85a'>- Set maintainership to security@.</a></td><td>simon</td><td><span title='2005-07-04 04:46:48 +0800'>2005-07-04</span></td><td>1</td><td><span class='deletions'>-1</span>/<span class='insertions'>+1</span></td></tr>
<tr><td class='commitgraph'>* </td><td><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/commit/ports-mgmt?id=925ac4070bc5bbcf196d01007ea524f3cb2c56da'>portaudit 0.5.10:</a></td><td>simon</td><td><span title='2005-07-04 04:31:00 +0800'>2005-07-04</span></td><td>3</td><td><span class='deletions'>-16</span>/<span class='insertions'>+29</span></td></tr>
<tr><td class='commitgraph'>* </td><td><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/commit/ports-mgmt?id=c06060a25a77c3263f79e30d470dfc44aa1c4e22'>Fix a mismerge in the last OPTIONS patch.  I forgot a line, but perl -cw</a></td><td>marcus</td><td><span title='2005-07-03 12:52:12 +0800'>2005-07-03</span></td><td>2</td><td><span class='deletions'>-1</span>/<span class='insertions'>+3</span></td></tr>
<tr><td class='commitgraph'>* </td><td><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/commit/ports-mgmt?id=22a017116fc692ae773a007e743b6b111eee77c1'>Update to 2.7.2.</a></td><td>marcus</td><td><span title='2005-07-03 04:35:23 +0800'>2005-07-03</span>