[molpro-user] Some error in Conical Intersection Otimaization

[Chenggang Ci]

Dear all,
   I am trying to optimize a conical intersection between s0 state and
t1state by use CONICAL card. However, I encounter a problem ! I know CADPAC
gradient program cannot work with generally contracted basis functions, but
I have done many jobs with CC-PVDZ basis and I donot wana change the basis.
How can I resolve this problem? I am appreciate your help!

This is my input file.
! $Revision: 2006.0 $
***,s0-t1-1
memory,200,m;
file,1,s0-t1-1.int,new;
file,2,s0-t1-1.wfu,new;
punch,s0-t1-1.pun;
basis=cc-pvdz
geomtyp=zmat;
geom={angstrom;
~~~~
~~~~
~~~~

{hf;wf,38,1,0}

{multi;
occ,25;closed,13;
wf,38,1,0; !singlet state
wf,38,1,2; !triplet state
CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5101.1
CPMCSCF,GRAD,1.1,spin=1,accu=1.0d-7,record=5100.1 }

{Force
SAMC,5101.1
CONICAL,6100.1,NODC}

{Force
SAMC,5100.1
CONICAL,6100.1,NODC}

optg,startcmd=multi,gradient=1.d-6
Thank you for any answers. Thank you very much!

yours,
Chenggang Ci
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