I am facing a problem running the DETCI module for the 7-zeta basis set. The input file is:
memory 40 gb
C 0. 0. 0.
The DETCI module crashes at the "==> Setting up CI strings <==" step with the message (in fact, some 10^6 messages):
(subgr_lex_addr): Impossible walk!
There are 104941 alpha and 267 beta strings
The CI space requires 67188 (6.72E+04) determinants and 16 blocks
The calculation with the 6-zeta basis sets yields fine results. Also, the 7-zeta HF energy looks fine.
I would greatly appreciate any advice.