[molpro-user] Problem or limit in FCIDUMP ?

[Yingjin Ma]

Dear all:

       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?

For example:
!---------------------------------
cartesian
FF=1.412 ang
basis=cc-pvqz
geometry={
F;
F 1 FF;
}

{hf;ORBPRINT,20;}

{fci;
core,1,0,0,0,1,0,0,0;
dump
}
!---------------------------------

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.

!---------------------------------------------------------
  &FCI NORB=138,NELEC=14,MS2= 0,
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,
  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,
  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,
  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,
   ISYM=1
  &END
*/no integrals....../*
!---------------------------------------------------------

Thanks in advance and best wishes,



                                                             Yingjin Ma



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