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<DIV><FONT face=Arial size=2>Molpro Users,</FONT></DIV>
<DIV><FONT face=Arial size=2>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</FONT></DIV>
<DIV><FONT face=Arial size=2>Do ...</FONT></DIV>
<DIV><FONT face=Arial size=2> basis=sto-3g</FONT></DIV>
<DIV><FONT face=Arial size=2>
hf,START,ATDEN</FONT></DIV>
<DIV><FONT face=Arial size=2>
basis=6-311++g(2d,2p)</FONT></DIV>
<DIV><FONT face=Arial size=2> hf</FONT></DIV>
<DIV><FONT face=Arial size=2>enddo ...<BR>after 10 or so energy calculations i
get the error</FONT></DIV>
<DIV><FONT face=Arial size=2>ILLEGAL DATA RECORD IN BASDIM:
1030</FONT></DIV>
<DIV><FONT face=Arial size=2> ERROR EXIT<BR> CURRENT
STACK: MAIN<BR>Does anyone know what is happening?
and a fix?</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks</FONT></DIV></BODY></HTML>