blob: 8223a08c09b8edec8de61e8186eb782e57f6bc53 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
|
! Gamess control file
$CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=surface MULT=1 ICHARG=0
ICUT=9 ITOL=20 INTTYP=best NPRINT=-5 $END
$SCF NCONV=8 dirscf=.t. DAMP=.t. SHIFT=.t. DIIS=.T. SOSCF=.T. npunch=0 $END
$STATPT NSTEP=50 OPTTOL=0.0001 $END
$FORCE VIBANL=.f. PRTIFC=.f. $END
$SYSTEM TIMLIM=10000 MWORDS=250 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.t. $END
$DFT DFTTYP=B3LYP $END
$SURF ivec1(1)=1,2 igrp1(1)=2,3,4
orig1=-0.550608481038 disp1=0.016685105486 ndisp1=50 $END
$DATA
*** Parm Gen for Cl-N
C1
ALPH 17. 0.0000000 0.0000000 1.0225105
BETA 7. -0.0000000 -0.0000000 -0.6460000
H 1. -0.5057000 -0.8226000 -0.9620000
H 1. -0.5057000 0.8226000 -0.9620000
$END
|
