Solntsev Pasha
solntsev@univ.kiev.ua
I did CASSCF calculation and found that part after MCSCF wave function minimization is different between ff7 and ff8. Thus for ff7 we have
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -1727.0394374957 AFTER 20 ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
ATTENTION - CI VECTORS PRINTOUT IS FOR NOT YET REORDERED CI STATES.
STATE # 1 ENERGY = -1727.127042720
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.969216 2200
4 -0.135365 2002
6 -0.051946 0202
9 -0.132839 1111
15 -0.135365 2020
17 -0.051946 0220
20 0.030506 0022
while for ff8 CI VECTORS section is missed. I just wandering how can i get them?
I used pretty standard input file:
$SYSTEM MWORDS=70 nojac=5 $END
$CONTRL wide=.t.
inttyp=hondo
icut=11
itol=30
d5=.t.
SCFTYP=mcscf
ICHARG=1 $END
$trans mptran=2
dirtrf=.t.
aoints=dist
altpar=.t.
mode=112 $end
$smp call64=.t. csmtx=.t. $end
$p2p p2p=.t. dlb=.t. $end
! CASSCF(12,11) setup
$drt group=c1 nmcc=123 ndoc=6 nval=5 fors=.t. $end
$mcscf cistep=guga soscf=.t. fors=.t. maxit=150 ntrack=20 $end
$GUGEM pack2=.t. dirci=.t. fastci=.t. $end
$gugdia nstate=20 itermx=400 $end
$gugdm2 wstate(1)=1,1,-0 $end
! end CASSCF
$guess guess=moread norb=889 $end
$BASIS GBASIS=N311 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$SCF DIRSCF=.TRUE. fdiff=.t. $END
$DATA
Pavel.