[molpro-user] conical intersection optimization using CPMCSCF

[Shireen Falah]

Dear Molpro users,

I am trying to optimize a conical intersection using
the following input file: 
..............................................
**********4MCF********************
memory,2000,M
!file,1,/scratch/sherin/molpro/4MCF_CI_CAS8_8_rmin_RCI/CI.int
file,2,/scratch/sherin/molpro/4MCF_CI_CAS8_8_rmin_RCI_DZ/4MCF_CI_CAS8_8_rmin_RCI_DZ.wf
basis=DZ
geomtyp=xyz
geometry={nosymm,
22
Conical Intersection - oriented geometry
 C   0.  0.  1.34833122
 ...
 ...
 ...
}

hf
multi
START,2100.2;
occ,39;
closed,31;
wf,charge=0,spin=0;
state,2;
orbital 2140.2

maxstep=20
do i=1,maxstep

multi
occ,39;
closed,31;
wf,charge=0,spin=0;
state,2;
put, molden, ci_cas8_8.molden

CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1
CPMCSCF,GRAD,1.1,spin=0.0,accu=1.0d-7,record=5101.1
CPMCSCF,GRAD,2.1,spin=0.0,accu=1.0d-7,record=5102.1
orbprint,5
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-4) exit

enddo
...........................................


But the calculation fails with the following error
message:
"ILLEGAL COMMAND  CPMCSCF

 ILLEGAL COMMAND  CPMCSCF

 ILLEGAL COMMAND  CPMCSCF

 ILLEGAL COMMAND  ORBPRINT

 ILLEGAL COMMAND  NATORB

1PROGRAM * FORCE (Gradient of the energy)

 FILE 1 RECORD    5100 OFFSET=          0. NOT FOUND"

It seems that the CPMCSCF does not work and I do not
know why! Does anyone know what is going wrong with my
input file?

Thanks in advance. 

Best regards,
Shireen 


       
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