[molpro-user] (no subject)

[george]

Hi users

                  In the ci calculation I can compute the potential energy
curves upto 5 electronic states. When I go beyond 5, in the ci interation I
get the error message and the calculation stop, The error message says to
increase nstati option, I tried it and found to be of no help. I give below
the error message.

 GPQ1:   2 BATCHES OF G-OPERATORS PROCESSED

    2     1     2     1.00184014    -0.06999949  -149.57609618
-0.04843853  -127.59420748  0.30D-01  0.21D+02    34.21

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1  EIG=
-149.57609618  EXPECT.=  -149.59765714
    2     2     3     1.00167375    -0.06695626  -149.54325805
-0.04570269   -66.22142982  0.29D-01  0.13D+02    34.21

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=2  EIG=
-149.54325805  EXPECT.=  -149.56451162
    2     3     4     1.00162547    -0.06458951  -149.49215615
-0.04438164  -104.90051425  0.28D-01  0.17D+02    34.21

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=3  EIG=
-149.49215615  EXPECT.=  -149.51236402
    2     4     5     1.00158499    -0.06289316  -149.46417899
-0.04416518   -68.47073437  0.29D-01  0.13D+02    34.21

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=4  EIG=
-149.46417899  EXPECT.=  -149.48290697
    2     5     6     1.00172989    -0.06566133  -149.43414433
-0.04637543   -31.95989091  0.32D-01  0.63D+01    34.21

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=5  EIG=
-149.43414433  EXPECT.=  -149.45343024
    2     6     7     1.00055927    -0.02588066  -149.38695408
-0.02245675   -45.76938152  0.42D-01  0.80D+01    34.21

 ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=6  EIG=
-149.38695408  EXPECT.=  -149.39037799

 Requested states
   1-  6     1     2     3     4     5     6

 Current NROOT
   1-  6     2     5     7     8     9    10

 CI VECTOR FOR STATE 2 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

 It may help to increase NSTATI, e.g., use OPTION,NSTATI=11
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