casscf/MRCI geometry optimization

[Ed Lee]

Dear Users,

    I am trying to run a geometry optimization of a C2v triatomic at the casscf/MRCI level. I input the geometry with a zmatrix and just use optg. A similar input works for ccsd(T), but with casscf/MRCI, it crashed after the first casscf/MRCI energy calculation with the output below. With coord,zmatrix also gives the same crash. Can MOLPRO run geom. optn. using zmatrix at the casscf/MRCI level ? Any help in running casscf/MRCI geometry optimization is welcome. REGARDS, Ed. Lee.


 STARTING GEOMETRY OPTIMIZATION FOR CI

 CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05 (ENERGY)
 MAX. NUMBER OF STEPS:          50

 GEOMETRY OPTIMIZATION STEP  1

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

 Sorry, Model Hessian not yet available for GE

 Doing optimization in 3N cartesian coordinates
 Cartesian Coordinates are in [bohr]
 Creating new Variables:
 GEX1              0.00000000
 GEY1              0.00000000
 GEZ1             -1.06285406
 CL1X2             0.00000000
 CL1Y2             3.57978303
 CL1Z2             1.08809658
 CL2X3             0.00000000
 CL2Y3            -3.57978303
 CL2Z3             1.08809658


 Incrementing variable GEX1   by  0.010 BOHR  to    0.0100 BOHR

 ****************************************************************************************************************************
****

 Recomputing integrals since geometry changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990


 Geometry written to block  1 of record 701


 Point group  C2v



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  GE     32.00    0.010000000    0.000000000   -1.062854062
   2  CL1    17.00    0.000000000    3.579783028    1.088096584
   3  CL2    17.00    0.000000000   -3.579783028    1.088096584

 Bond lengths in Bohr (Angstrom)

  1--2  4.176306407   1--3  4.176306407
       (2.210006335)       (2.210006335)

 Bond angles

  2--1--3  117.99945328

 NUCLEAR CHARGE:                   66
 NUMBER OF PRIMITIVE AOS:         197
 NUMBER OF SYMMETRY AOS:          186
 NUMBER OF CONTRACTIONS:           90   (  36A1  +  16B1  +  27B2  +  11A2  )
 NUMBER OF CORE ORBITALS:          24   (  11A1  +   4B1  +   7B2  +   2A2  )
 NUMBER OF VALENCE ORBITALS:       12   (   5A1  +   2B1  +   4B2  +   1A2  )


 NUCLEAR REPULSION ENERGY  300.88285836


 Eigenvalues of metric

         1 0.274E-02 0.825E-02 0.185E-01 0.320E-01 0.426E-01 0.733E-01 0.805E-01 0.105E+00
         2 0.462E-01 0.678E-01 0.106E+00 0.252E+00 0.342E+00 0.441E+00 0.720E+00 0.873E+00
         3 0.408E-02 0.102E-01 0.255E-01 0.580E-01 0.814E-01 0.105E+00 0.149E+00 0.228E+00
         4 0.792E-01 0.123E+00 0.282E+00 0.384E+00 0.551E+00 0.713E+00 0.100E+01 0.105E+01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 Permutation not found: symmetry=                     1   i=
                     7   label=2px
 bflab:                                                  12pz    12pz    12pz
   12pz    12pz    13d0    13d2+   13d0    13d2+   13d0    13d2+   21s
   21s     21s     21s     21s     22pz    22py    22pz    22py    22pz
   22py    22pz    22py    23d0    23d2+   23d1-   23d0    23d2+   23d1-

 ERROR EXIT


 ****************************************************************************************************************************
******
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      16        0.78       600      500      700      960      900      701      950     1000     1100     140
0
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    GEOM     ZMAT     BASIS      S        T

                                         1410     1200     1210     1080     1600      129
                                           V       H0       H01     AOSYM     SMH      P2S

              2       5        0.45       700     1000     2100     2140      701
                                         GEOM     BASIS     RHF     MCSCF    GEOM

 PROGRAMS   *      OPTG001        CI     MULTI    HF-SCF       INT
 CPU TIMES  *         0.05   1829.03     17.15      0.80      4.42
 REAL TIME  *    31 MIN, 7.88 SEC     CPU TIME *    30 MIN,51.52 SEC     I/O TIME *     0 MIN, 1.62 SEC
 DISK USED  *       104.25 MB
 ****************************************************************************************************************************
******
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