problems with CASPT2

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : I'm trying to run a single state CASPT2 calculation with MOLCAS6.2. : The previous CASSCF and RASSI calculations had successfully terminated,but the CASPT2 stopped and printed always the same error message.I tried to change the MOLCASMEM thinking that it might be a problem related to the insufficient memory, but I had no improvement. : Then I compiled again molcas to be able to know the Available Workspace and the Total Needed and compare these data with the MOLCASMEM I previously chose in my input file (13Gb). : It seems to me that the problem has nothing to do with the requested memory. : I enclose the output file's memory requirements and error message. : Any idea of what can be wrong?Can you please help me to solve this problem? : Thanks in advance : : --------------------------------------- : Estimated memory requirements: : POLY3 : 368296 : MKRHS : 171254640 : SIGMA : 342729792 : DIADNS: 681177600 : PRPCTL: 1024612512 : Available workspace: 1703924473 : Total NEEDED: 1024612512 : **************************************** : : The contributions to the second order correlation energy in atomic units. : ------------------------------------------------------------------------------------------------ : IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM : ------------------------------------------------------------------------------------------------ : Non-zero return code - check program input/output : --- Stop Module: auto at Tue Nov 29 01:30:37 CET 2005 /rc=98 --- : --- Stop Module: auto at Tue Nov 29 01:30:37 CET 2005 /rc=98 ---