[molpro-user] CASSCF calculation error
ccamacho at linuxmail.org
Sun Feb 4 17:25:51 GMT 2007
I am trying to perform a CASSCF calculation with a big active space (18 active orbitals and 14 active electrons). As reference I am using the CAS wavefunction produced with 12 active orbitals and 14 active electrons, but my calculation stops with the following error
Wavefunction dump at record 2142.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations: 834 ( 56 Core/Active 404 Core/Virtual 0 Active/Active 374 Active/Virtual)
Total number of variables: 126603458
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
**** SINGULARITY IN SCHMIDT ORTHOGONALISER
ISTATE = 1
CURRENT STACK: MAIN
I know the Schmidt orthonormalization is performed to produces the orthonormal basis to optimize CI coefficients by doing some rotations in the CASSCF calculation, but does anybody know how to overcome this problem? Is there any option in molpro to control this?
Thank you very much.
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