Conical intersection optimization

Takao KOBAYASHI tkoba at
Sun Sep 15 17:05:36 BST 2002

Dear Sirs,

I tried to calculate conical intersection optimization by
CASSCF(10,10) (34 atoms, 114 basis) with Molpro2000.1. 
The first cycle of conicalintersection optimization calculation 
was successfully done, however, immediately after entering second cycle, 
(although the program was running,) the calculation stopped with the 
following WARNING in a log file,

 PROGRAM * OPT (Geometry optimization step)     Author: F. Eckert

 Max step sizes:     0.150 (TOTAL)     0.200 (DISTANCES)     2.000

 Maximum of  5 points in BFGS update of hessian

 Geometry written to block  1 of record 700

 Entering BMAT geometry-optimization
 Using points  1 to  1 from record 700.1,  wavefunction type=MULTI

 Making model hessian for BMAT coordinates

 WARNING: THERE ARE  114 INT.COOR., 3N-6=   96

 Quasi Newton step


I do not know why the number of internal coordinate is 114 
(not 96(3N-6,N=34)).

Please teach me how to solve the above problem?

Best Regards,
Takao Kobayashi

                     Takao Kobayashi
             Mitsubishi Chemical Corporation,
       MCC-Group Science & Technology Research Center,
   1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan

           e-mail:  tkoba at        
           Tel:     (+81) 45-963-3834
           Fax:     (+81) 45-963-3835

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