HF solution of Cr2

More
10 months 2 weeks ago - 10 months 2 weeks ago #605 by graceus
HF solution of Cr2 was created by graceus
Hello, everyone! mrcc is very powerful for high order CC!
However, sometimes I can not get the specified HF reference.

For example, for Cr2 with the SV basis set. This is my input file:

basis=SV
calc=CCSDTQ
mem=500MB

geom
Cr
Cr 1 R1

R1=1.50


The symmetries of the occupied orbitals in the HF reference are listed as below:
Ag B1g B2g B3g Au B1u B2u B3u
FINAL ALPHA OCC: 7 1 2 2 1 5 3 3
FINAL BETA OCC: 7 1 2 2 1 5 3 3

However, what I want is :
Ag B1g B2g B3g Au B1u B2u B3u
FINAL ALPHA OCC: 8 1 2 2 0 5 3 3
FINAL BETA OCC: 8 1 2 2 0 5 3 3

THen how should I modify the input file to get the specified HF reference?

Thanks!
Last edit: 10 months 2 weeks ago by graceus.

Please Log in or Create an account to join the conversation.

More
10 months 1 week ago #606 by kallay
Replied by kallay on topic HF solution of Cr2
Please read the description of keyword occ in the manual. You should set
occ=8,1,2,2,0,5,3,3/8,1,2,2,0,5,3,3
in the input file.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: graceus

Please Log in or Create an account to join the conversation.

Time to create page: 0.015 seconds
Powered by Kunena Forum