CCL:G: Range of M.O.s used for correlation in CCSD calculations
- From: "Andrea Ciccioli"
- Subject: CCL:G: Range of M.O.s used for correlation in CCSD
- Date: Fri, 30 Sep 2011 12:23:18 -0400
Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli/./uniroma1.it]
I am doing CCSD(T) calculation with G03 on the Ca+ ion.
In the output, the message "There is no correlation energy for this
system" is given, and the HF energy is not corrected by the CC procedure.
This is probably due to the criterium chosen to select the range of M.O.s used
for correlation. Indeed, in the output the following message is reported:
"Range of M.O.s used for correlation: 10 24". With this choice, I
have seen that only 1 occupied MO is taken into account.
My question is: how can I extend the range of MO used for correlation ?
Thank you in advance
Department of Chemistry
Sapienza - Rome