[molpro-user] query regarding SAMC directive

[Satyam Srivastava]

Dear Molpro users & Developers

I am getting a very strange error in SAMC directive


My input file is
***,MOLPRO.input generated by molpro_input.py Version 1.0
memory,125000,k



print,orbitals,civectors;

dkroll=1
dkho=2
basis=6-31G**

nosym
angstrom
geometry={
C1      0.000000000      0.000000000      0.000000000
C2      0.000000000      0.000000000      1.335000000
H3      0.943102000      0.000000000     -0.544500000
H4      0.943102000      0.000000000      1.879500000
H5     -0.943102000      0.000000000      1.879500000
H6     -0.943102000      0.000000000     -0.544500000
}

{casscf
frozen,0
closed,7
occ,9
!start,2140.2       ! uncomment if restarting
orbital,2140.2
wf,16,1,0
state,2
weight,1,1
wf,16,1,2
state,1
weight,1

cpmcscf,grad,state=1.1,ms2=0,record=5001.2,accu=1e-7
};

{forces;SAMC,5001.2};

I am getting this error----- "
" Illegal directive SAMC for program FORCES  "
In output it uses numerical gradient. I think that, cpmcscf  (SA-MCSCF )
uses analytic gradient.

Kindly help me.

Thanks in advance


























-- 
Satyam Ravi
Research Scholar
Department of Chemical Sciences
Indian Institute of Science Education and Research Mohali
Punjab, India
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