blob: 11c8ff7946771b98fc25bbe3f8027c26c4d9f47a (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
|
! 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
orig1=-0.31895871546 disp1=0.00966541562 ndisp1=50 $END
$DATA
*** Parm Gen for H-O
C1
ALPH 1. 0.0000000 0.0000000 0.3715416
BETA 8. -0.0000000 -0.0000000 -0.5950000
H 1. -0.9280000 -0.0000000 -0.8590000
$END
|
