- Posts: 1
- Thank you received: 0
HF solution of Cr2
- graceus
- Topic Author
- Offline
- New Member
Less
More
6 years 4 months ago - 6 years 4 months 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!
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: 6 years 4 months ago by graceus.
Please Log in or Create an account to join the conversation.
- kallay
- Offline
- Administrator
- Mihaly Kallay
6 years 4 months ago #606
by kallay
Best regards,
Mihaly 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.
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: 0.037 seconds