Re: CCL:Pd-ethylene cluster with G98

> Is this normal?
 For Gaussian, yes.
 > Can dft performance be improved?
 Yes, vastly.  Use PC GAMESS.  It's 5 to 10 times faster than Gaussian for
 DFT calculations.
 Jim
 ----- Original Message -----
 From: "Jesus Rodriguez-Otero" <qftjesus/at/usc.es>
 To: <chemistry/at/ccl.net>
 Sent: Thursday, November 27, 2003 4:13 AM
 Subject: CCL:Pd-ethylene cluster with G98
 > Hi netters,
 >
 > I am comparing the performance of HF, DFT/B3LYP anda MP2 with Gaussian98
 in
 > a simple
 > calculation of a cluster formed by two Pd atoms and ethylene. To my
 > surprise, b3lyp is
 > much slower than HF or MP2; cpu times are
 >
 > hf: 3 min. 21 s.
 > b3lyp: 1 h. 5 min.
 > mp2: 8 min. 28 s.
 >
 > P-IV running LINUX
 >
 > this is my input file:
 > --------------------------------------------------------------------------
 ----------
 > %chk=pd2etepa.chk
 > # hf/lanl2mb opt(z-matrix,maxcyc=60) scf(qc,maxcyc=500)
 >
 > Title Card Required
 >
 > 0  1
 >   Pd
 >   Pd                 1        2.750872
 >   C                  1              B1    2              A1
 >   C                  3              B2    1              A2    2
 >    D1
 >   H                  4              B3    3              A3    1
 >    D2
 >   H                  3              B4    4              A4    5
 >    D3
 >   H                  4              B5    3              A5    6
 >    D4
 >   H                  3              B6    4              A6    7
 >    D5
 >
 >     B1             2.408742
 >     B2             1.354929
 >     B3             1.070182
 >     B4             1.070143
 >     B5             1.070035
 >     B6             1.069670
 >     A1            76.672064
 >     A2           107.368541
 >     A3           120.230124
 >     A4           119.863439
 >     A5           119.916731
 >     A6           120.275618
 >     D1             1.099106
 >     D2            90.171155
 >     D3             0.053786
 >     D4          -179.938316
 >     D5             0.015838
 > --------------------------------------------------------------------------
 -----------------
 >
 >
 > Is this normal?
 > Can dft performance be improved?
 >
 >
 >
 >
 >                    \|/
 >                (   ^at^   ^at^   )
 > -------oOo-(_)-oOo------------------------------------------------------
 >
 > Jeszs Rodrmguez-Otero
 > Departamento de Qummica Fmsica, Facultade de Qummica
 > Universidade de Santiago
 > 15782 Santiago de Compostela, (Spain)
 > Phone: (+34)-981563100 ext 14436, Fax: (+34)-981595012
 > qftjesus/at/usc.es
 > http://web.usc.es/~qftjesus/index.html
 >
 >
 >
 >
 >
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