CHCC convergence

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi All, : I'm having problems converigng CHCC energies, for a TM complex in a cc-CVTZ-type all-electron basis set. The energy seems to oscillate; computation stops after the default 40 iterations. : I'm using LARGE=8 and SMALL=4 -- because with the defaults Molcas says it doesnt fit in memory. I'm also freesing the core electrons. : Could you please advice me, how to achieve CHCC convergence? Are there LARGE and SMALL values that are optimal, or may be the Cholesky thresholds can influence it, are there any practical hints? : Thank you! : -- : Grigory Shamov : University of Manitoba