merritjm at unc.edu
Wed May 18 19:15:20 BST 2005
I'm trying to do single point energy calculations (in a loop) having the HF calculation start from the atomic densities each time. I'm having problems with converging to the correct ground state so my input looks like
after 10 or so energy calculations i get the error
ILLEGAL DATA RECORD IN BASDIM: 1030
CURRENT STACK: MAIN
Does anyone know what is happening? and a fix?
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