CCL: BASNAM GAMESS Issue
- From: Angelo Rossi <angelo.raymond.rossi__gmail.com>
- Subject: CCL: BASNAM GAMESS Issue
- Date: Sat, 9 Feb 2013 16:05:59 -0500
Hello, try this:
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP
PP=READ mult=1 ISPHER=1 $END
$STATPT OPTTOL=0.0001 NSTEP=20
$END
$GUESS GUESS=HUCKEL
$END
$BASIS
BASNAM(1)=Niatom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,
Hatom,Hatom,Catom,Hatom,Hatom,Hatom
$END
$DATA
Ni(CH3)2C2H4N2
C1
NICKEL
28.0 0.43576
0.43833 2.46695
NITROGEN
7.0 1.62246
0.83014 0.98008
NITROGEN
7.0 -0.79588
-0.23624 1.09788
CARBON 6.0
1.09991 0.46627
-0.40343
HYDROGEN 1.0
2.62248 0.53479
1.09322
CARBON 6.0
-0.32699 -0.18126
-0.33556
HYDROGEN 1.0
-1.77815 0.13119 1.12516
HYDROGEN 1.0
1.10840 1.34572
-1.11771
HYDROGEN 1.0
-1.08310 0.29823
-1.04438
CARBON 6.0
-0.97207 -0.05358
4.03815
HYDROGEN 1.0
-0.69776 0.18252 5.10578
HYDROGEN 1.0
-1.27725 -1.13061
4.16406
HYDROGEN 1.0
-2.00328 0.41129
4.01363
CARBON
6.0 1.85846
1.28407 3.99448
HYDROGEN
1.0 2.85489
1.72099 3.68307
HYDROGEN 1.0
2.27036 0.62578
4.82816
HYDROGEN 1.0
1.55295 2.14157
4.67926
$END
$Niatom
SBKJC
$END
$Natom
N31
6
D 1; 1 0.913 1.0
$END
$Catom
N31 6
D 1; 1 0.626 1.0
$END
$Hatom
N31
6;
$END
$ECP
Ni-ECP SBKJC
N-ecp none
N-ecp
none
C-ecp none
H-ecp none
C-ecp none
H-ecp none
H-ecp
none
H-ecp none
C-ecp none
H-ecp none
H-ecp none
H-ecp none
C-ecp none
H-ecp none
H-ecp
none
H-ecp none
$END
Regards,
A. R. Rossi