[molpro-user] Exit with wrong ci
joumana.assaf at yahoo.com
Fri Feb 9 10:49:45 CET 2018
The calculation is interrupteddue to the reason: exit with wrong ci.
Knowing that, the convergence ofstates is well established and calculation runs normally till a definite valueof internuclear distance. The pursue of calculation is necessary for gettingresults.
The problem happens when I ran anic-MRCI calculation of a diatomic molecule by exciting 2 electrons in a CASspace constituting of 15 molecular orbitals.
please, any suggestion to continue running the calculations.
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