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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 **************************************************************************************************************************** ****** |
