From chemistry-request@ccl.net Wed Apr 28 09:35:58 2004
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From: "Jim Kress" <ccl_nospam/at/kressworks.com>
To: <chemistry/at/ccl.net>, "Jesus Rodriguez-Otero" <qftjesus/at/usc.es>
References: <6.0.1.1.1.20031127091300.01c22e80/at/pop.usc.es>
Subject: Re: CCL:Pd-ethylene cluster with G98
Date: Wed, 28 Apr 2004 10:37:15 -0400
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> 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?
>
>
>
>
>                    \|/
>                (  @ @  )
> -------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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