[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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