Hi all, I see different behaviour in the CI vectors, depending on whether I save the vector or don't save it. For example, a simple CASSCF calculation on formaldehyde produces the following CI vector info (print threshold at 0.04)
CI vector --------- 20 20 20 0.9769517 20 02 20 -0.1360811 02 20 20 -0.0560268 20 20 02 -0.0548364 -+ +- 20 -0.0523983 +- -+ 20 -0.0523983 20 -+ +- -0.0459565 20 +- -+ -0.0459565 TOTAL ENERGIES -113.98318578 ... whereas if I say I want to save the CI vector (multi;save,ref=XXXX.Y) then the output becomes: CI vector --------- 20 20 20 0.9769517 20 02 20 -0.1360810 +- +- 20 0.0863966 20 +- +- 0.0807951 +- 20 +- -0.0586269 02 20 20 -0.0560267 20 20 02 -0.0548366 TOTAL ENERGIES -113.98318578 In particular, the 5th configuration in the second example doesn't even (seem to) appear in the first output at all. Perhaps I don't properly understand how these CI vectors are to be read. Is it something to do with CSFs vs Slater dets? Confused, Best regards Tim ---- Tim Robinson 5n9 Department of Chemistry University of Otago 64 3 479 5214
