CCL:G: Comparison with G03

From: "zoran matovic" <zmatovic],[kg.ac.yu>
Subject: CCL:G: Comparison with G03
Date: Thu, 9 Apr 2009 13:38:13 +0200

 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/>;

 --------------------------------------------------------------------------------
 No virus found in this incoming message.
 Checked by AVG - www.avg.com

Version: 8.5.285 / Virus Database: 270.11.48/2048 - Release Date: 04/08/0919:02:00