[molpro-user] CP-MCSCF convergence

[Hrusak Jan]

Hi,
I posted this already once. I would like to do geometry optimization of an excited state at MCSCF level. Though the MCSCF converges smoothly, I never got the CP-MCSCF calculation straight (see below). Is there any trick?
Kindly
Jan

________________________
RNDr. Jan H R U S A K, CSc.
Academy of Sciences of the Czech Republic
Narodni 3, 117 20 Prague 1, Czech Republic
tel. +420 221 403 267,
Institute +420 266 053 436
fax +420 221 403 476,
mobil +420 724 073 180
hrusak at kav.cas.cz<mailto:hrusak at kav.cas.cz>


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ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

Not enough P space configurations found with threshold    0.40  for 19 states.
icnp=14  threshold increased to    0.90

   1   58   29    0    -114.46874748    -114.47296623   -0.00421876    0.10900639 0.00000628 0.00012644  0.19D+00    843.79
   2   18   26    0    -114.47291093    -114.47291358   -0.00000266    0.00389089 0.00000001 0.00000075  0.12D-02   1669.03
   3   23    8    0    -114.47291359    -114.47291359    0.00000000    0.00000125 0.00000000 0.00000007  0.62D-06   1933.09

** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.17D-08

Solving MCSCF z-vector equations for state 15.1, requested accuracy=      0.10D-06

NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST=  0.24D-02

ERROR EXIT
CURRENT STACK:      MAIN


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