[molpro-user] Conical intersection search

[Subhendu Ghosh]

Sir,
     I'm having trouble optimizing conical intersection.
Error message I'm having is--
" ? Error
 ? No convergence
 ? The problem occurs in Multi
"
Here is my input
***, PH3
print,orbitals,civector
geomtyp=xyz     !Do not change!
geometry={
4
Ph3 conical intersection search
 P     0.000000     0.000000     0.000000
 H     0.000000     0.000000     1.008000
 H     0.950353     0.000000    -0.335996
 H    -0.475176    -0.823029    -0.336000
}
basis=6-31G(d,p)

{rhf;
wf,18,1,0;
}                                    !save orbitals to record 2100.2
(default)

{multi;occ,14;closed,5;
wf,18,1,0;state,2;
CPMCSCF,NACM,1.1,2.1,accu=1.0d-5,record=5100.1        !cpmcscf for
non-adiabatic couplings
CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-5,record=5101.1   !gradient for state 1
CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-5,record=5102.1}  !gradient for state 2


{Force
SAMC,5100.1             !compute coupling matrix element
CONICAL,6100.1}         !save information for optimization of conical
intersection

{Force
SAMC,5101.1             !compute gradient for state 1
CONICAL,6100.1}         !save information for optimization of conical
intersection

{Force
SAMC,5102.1             !compute gradient for state 2
CONICAL,6100.1}         !save information for optimization of conical
intersection

optg,startcmd=multi,gradient=1.d-5,maxit=500     !find conical intersection


So please tell where I'm doing wrong.
Thanks
-- 
*Best Wishes & Regards*

*Subhendu Ghosh*
*Banaras Hindu University*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20141117/b28b5800/attachment.html>