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/ 'main'><a href='/~lantw44/cgit/cgit.cgi/'>index</a> : <a title='freebsd-ports-graphics' href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/'>freebsd-ports-graphics</a></td><td class='form'><form method='get'> <input type='hidden' name='id' value='b355e1d12d05ac7a823944967a1295886a74579b'/><select name='h' onchange='this.form.submit();'> <option value='master'>master</option> <option value='mesa-next' selected='selected'>mesa-next</option> <option value='wayland'>wayland</option> <option value='xorg-server-1.19.6'>xorg-server-1.19.6</option> <option value='xserver-next'>xserver-next</option> </select> <input type='submit' value='switch'/></form></td></tr> <tr><td class='sub'>FreeBSD graphics obsolete development ports (https://github.com/freebsd/freebsd-ports-graphics)</td><td class='sub right'></td></tr></table> <table class='tabs'><tr><td> <a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/about/'>about</a><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/'>summary</a><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/refs/?id=b355e1d12d05ac7a823944967a1295886a74579b'>refs</a><a class='active' href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/log/ports-mgmt'>log</a><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/tree/ports-mgmt?id=b355e1d12d05ac7a823944967a1295886a74579b'>tree</a><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/commit/ports-mgmt?id=b355e1d12d05ac7a823944967a1295886a74579b'>commit</a><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/diff/ports-mgmt?id=b355e1d12d05ac7a823944967a1295886a74579b'>diff</a><a href='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/stats/ports-mgmt'>stats</a></td><td class='form'><form class='right' method='get' action='/~lantw44/cgit/cgit.cgi/freebsd-ports-graphics/log/ports-mgmt'> <input type='hidden' name='id' value='b355e1d12d05ac7a823944967a1295886a74579b'/><select name='qt'> <option value='grep'>log msg</option> <option value='author'>author</option> <option value='committer'>committer</option> <option value='range'>range</option> </select> <input class='txt' type='search' size='10' name='q' value=''/> <input type='submit' value='search'/> </form> </td></tr></table> <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&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>