From owner-chemistry@ccl.net Thu Apr  9 08:38:00 2009
From: "zoran matovic zmatovic**kg.ac.yu" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL:G: Comparison with G03
Message-Id: <-39046-090409082548-22602-fsHEPFm9WwaJ/i0gKnUGVw ~ server.ccl.net>
X-Original-From: "zoran matovic" <zmatovic],[kg.ac.yu>
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Date: Thu, 9 Apr 2009 13:38:13 +0200
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Sent to CCL by: "zoran matovic" [zmatovic+*+kg.ac.yu]
Arvydas

You have to provide correct gaussian input file allowing users to do g03 sp.

This one doesn't include all structural data.


zoran

> #P B3LYP/6-31+G(d) IOp(6/12=3) SCF=tight DIIS Pop=Full
>
> Guanine-Cytosine stacking with 101 H2O molecules after PM3 optimization
>
> 0 1
> n
> c   1 cn2
> c   2 cc3        1 ccn3
> n   3 nc4        2 ncc4         1 dih4  ...



----- Original Message ----- 
> From: "Arvydas Tamulis tamulis . itpa.lt" <owner-chemistry(~)ccl.net>
To: "Matovic, Zoran D " <zmatovic(~)kg.ac.yu>
Sent: Thursday, April 09, 2009 09:57
Subject: CCL:G: Comparison with G03


>
> Sent to CCL by: Arvydas Tamulis [tamulis(a)itpa.lt]
> Dear Colleagues,
>
> maybe somebody can run for me one single point calculation using G03 for
> comparison with my done calculations with TURBOMOLE, ORCA and GAMESS-US:
>
> #P B3LYP/6-31+G(d) IOp(6/12=3) SCF=tight DIIS Pop=Full
>
> Guanine-Cytosine stacking with 101 H2O molecules after PM3 optimization
>
> 0 1
> n
> c   1 cn2
> c   2 cc3        1 ccn3
> n   3 nc4        2 ncc4         1 dih4  ...
>
> Thanking your in advance.
> With best regards,
> Arvydas
> http://www.itpa.lt/~tamulis/>


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