Molpro: conical intersection search

[Matthew E. Cremeens]

Hello!

I need help with implementing a search for a conical intersection. I am have trouble applying the example from the user's manual, lih2_D0D1.com, to my system. The calculation does not seem to start a second loop and I am not readily detecting the problem. I would greatly appreciate if any body could take a moment to look at my input.

Thank you very much for your time. Matt

Below is where the calculation seems to stop in that nothing gets written to the log or out file for many hours.

*** Long output written to logfile /usr/matt/molpro/conical_cas8_opt.log ***


Entering BMAT geometry-optimization

Rational Function Geometry Optimization

Below is the input.

*** Cyclopropylidene- CASSCF(8,8) search for a Conical Intersection
!geom= ring opening TS at CASSCF(8,8)/6-31G*
gprint,basis
gprint,orbitals
gprint,orbitals=24 !C7H6(7*6+6*1=48e-'s)

geomtyp=xyz
geometry
13
cyclopropylidene CAS (8,8) TS
C 1.342641 0.258753 0.047381
C 1.817933 -0.755535 0.952996
C 1.130405 -1.521801 -0.046884
C -0.342529 -1.578292 -0.255862
C -0.986052 -0.403695 -0.304852
C -0.043030 0.710103 -0.268184
C -0.336282 2.002118 -0.501311
H 2.125952 0.918420 -0.295194
H 1.713279 -2.308094 -0.504455
H -0.810640 -2.544188 -0.293146
H -2.049728 -0.274263 -0.365651
H -1.345401 2.313608 -0.701213
H 0.418561 2.766816 -0.489174
end

memory,96,m
cartesian
basis=6-31G(d)

maxstep=100
do i=1,maxstep
If(I.eq.1) then
int,cart
pri,2
hf
wf,48,1,0
hf
else
int,cart
end if
casscf
core,0
closed,20
occ,28
rotate,20.1,21.1,0
rotate,29.1,28.1,0
wf,48,1,0
state,2
CPMCSCF,NACM,1.1,2.1,accu=1.0d-8,record=5100.1
CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-8,record=5101.1
CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-8,record=5102.1
orbprint,24
NATORB,6666,ci,,,0

Force
SAMC,5100.1
CONICAL,6100.1

Force
SAMC,5101.1
CONICAL,6100.1

Force
SAMC,5102.1
CONICAL,6100.1

opt
STEP,0.15,0.2,2
COORD,bmat
UPDATE,bfgs=5

if(optconv.lt.1.d-7) exit

enddo

put,molden,conical_cas8_opt.molden