conical intersection optimization

Antonio Carlos Borin ancborin at
Tue Jun 5 15:46:47 BST 2001

Dear Professors,

I'm trying to optimize a conical intersection, following the instructions 
found in the MOLPRO user's manual; attached you can find a tar file with my 
input and output files.

I've installed the "optconical" patch and I've received the following error 

  Name=      6100           IFILE=         1
  This seems to be an old input.
  Gradient Difference (GD) calculation must now be replaced with a GRAD
  card evaluating the gradient for the second electronic state:
  GD is evaluated inside OptConical


It seems that I'm using wrong files and keywords, but I can not find any 
other option in the manual or in molpro homepage.

Could you please tell me the new way to perform a conical intersection 
optimization, and send me a new version of the manual (if necessary)?

Thank you very much for your kind attention
Best regards
Antonio Carlos Borin
Universidade de São Paulo
Instituto de Química
Av. Prof. Lineu Prestes, 748
05508-900   São Paulo   SP    BRAZIL
e-mail: ancborin at; ancborin at 
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