CCL:G: Comparison with G03
- From: Arvydas Tamulis <tamulis%x%itpa.lt>
- Subject: CCL:G: Comparison with G03
- Date: Thu, 9 Apr 2009 10:57:46 +0300 (EEST)
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/