casscf/MRCI geometry optimization
Ed Lee
E.P.Lee at soton.ac.uk
Mon Sep 29 14:07:06 BST 2003
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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