[molpro-user] conical intersection optimization

[Liu X]

Dear all
I wonna optimize a conical intersection between A' and A" state
input:
the point group i gave is Cs
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multi;wf,8,1,0;wf,8,2,0
cpmcscf,nacm,1.1,1.2,accu=1.0d-7,record=5100.1
cpmcscf,grad,1.1,spin=0,accu=1.0d-7,record=5101.1
cpmcscf,grad,1.2,spin=0,accu=1.0d-7,record=5102.1 

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and the output said
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SOLVING CP-MCSCF NACM: 1.2 - 1.1
Non-adiabatic coupling only for same state symmetry
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then how can i optimize this conical intersection? 

 

Liu Xiaojun
Institute of Chemistry, the Chinese Academy of Sciences
Tel: 86-010-62564825
Address: No.2 Zhongguancun North First Street,
       Haidian District,
       Beijing, P. R. China, 100080 

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