ERROR: Making explicit Hamiltonian failed. for RASSCF(16,16) calculation
Hi,
I am running calculations on an inner-valence cation of the Ne-Ar dimer and its di-cation to obtain the r2TM files from RASSI between the two states. I use SCF orbitals of the neutral NeAr as starting orbitals for the RASSCF calculations of the cations. The Ne(2s-1)Ar cation works fine, but when it starts the RASSCF for the Ne(2p-1)Ar(3p-1) it fails to make the explicit Hamiltonian. The error reads as follows:
###############################################################################
###############################################################################
ERROR: Making explicit Hamiltonian failed.
[ process 3]: xquit (rc = 128): _INTERNAL_ERROR_
###############################################################################
###############################################################################
An unforeseen catastrophic failure occurred in the CI solver.
The size of the explicit part of the CI Hamiltonian matrix was
not sufficient. Suggested fix: Change the size by adding
'SDAV=XXXXX' to the rasscf input. XXXXX is some integer at least
1 Sorry about this. Consider telling the Molcas group about this
failure. [ process 1]: xquit (rc = 128): _INTERNAL_ERROR_ [
process 0]: xquit (rc = 128): _INTERNAL_ERROR_ [ process 2]:
xquit (rc = 128): _INTERNAL_ERROR_I tried running it with the keyword sdav=100 and increasing MOLCAS_MEM up to the limit of what the cluster I am using can support but I got the exact same error. I attached the input and output file for the job. Please let me know if you need anything else. Any advice is greatly appreciated.
Edited by Fabian