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Dear all:<br>
<br>
I use the "THE FULL CI PROGRAM" in Molpro2010.1 to get the
transformed integrals. Using the small basis I can usually get the
correct "FCIDUMP" file, while the larger basis not work?<br>
<br>
For example:<br>
!---------------------------------<br>
cartesian<br>
FF=1.412 ang<br>
basis=cc-pvqz<br>
geometry={<br>
F;<br>
F 1 FF;<br>
}<br>
<br>
{hf;ORBPRINT,20;}<br>
<br>
{fci;<br>
core,1,0,0,0,1,0,0,0;<br>
dump<br>
}<br>
!---------------------------------<br>
<br>
If here I use "basis=cc-pvdz" or "basis=cc-pvtz", I could always get
the right "FCIDUMP" file. But the "basis=cc-pvqz" only give the
informations part, no integrals (see below), and the "basis=cc-pv5z"
also don't work.<br>
<br>
!---------------------------------------------------------<br>
&FCI NORB=138,NELEC=14,MS2= 0,<br>
ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,<br>
2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,5,<br>
5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,6,6,6,6,6,6,6,6,6,6,6,6,<br>
6,6,6,6,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,8,8,8,8,8,8,8,8,<br>
ISYM=1<br>
&END<br>
<b><i>no integrals......</i></b><br>
!---------------------------------------------------------<br>
<br>
Thanks in advance and best wishes,<br>
<br>
<br>
<br>
Yingjin
Ma<br>
<br>
<br>
<br>
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