Maksim Shundalau
m.shundalau@gmail.com
Best Regards.
$CONTRL SCFTYP=mcscf RUNTYP=energy EXETYP=run MAXIT=200 MULT=1
ecp=read COORD=zmt cityp=guga $END
$SYSTEM TIMLIM=3600 mwords=400 $END
$BASIS GBASIS=s-mdf EXTFIL=.TRUE. $END
$GUESS GUESS=moread norb=194 $END
$mcscf maxit=400 cistep=guga fors=.false. $end
$drt group=c2v nmcc=8 ndoc=1 nval=7 next=0 soci=.true.
iSTSYM=1 mxnint=31000000 $end
$gugdia nstate=1 CVGTOL=1.0E-06 ITERMX=400 $end
$cidrt group=c2v nfzc=8 ndoc=1 nval=7 next=0 soci=.true.
iSTSYM=1 mxnint=31000000 $end
$gugdia nstate=1 CVGTOL=1.0E-06 ITERMX=400 $end
$DATA
Title
Cnv 2
K
Rb 1 4.100000
$END
$ZMAT IZMAT(1)=1,2,1 $end
$ECP
.......
$END
$VEC
.....
$end