Multi problems in MR-AQCC calculations
j.kuipers at chem.leidenuniv.nl
Mon Mar 15 12:08:54 GMT 2004
When running MR-AQCC calculations on Pt4H2 system with Cs symmetry, the state-
averaged multi calculation (18 electrons, 12 orbitals) does not convergence when I'm
not setting the number of core orbitals equal to the closed shell orbitals. Anybody
So my input:
aqcc,1,1,0.35; maxiter,12;accu,1,5,5; core,20,8
does not convergence if I do not set my core card to 20,8. Obviously this correction
leads to less accurate results.
Many thanks in advance.
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