[molpro-user] BASDIM?
Jeremy Merritt
merritjm at unc.edu
Wed May 18 19:15:20 BST 2005
Molpro Users,
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
Do ...
basis=sto-3g
hf,START,ATDEN
basis=6-311++g(2d,2p)
hf
enddo ...
after 10 or so energy calculations i get the error
ILLEGAL DATA RECORD IN BASDIM: 1030
ERROR EXIT
CURRENT STACK: MAIN
Does anyone know what is happening? and a fix?
Thanks
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