Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".
#1 2021-08-19 09:19:35
- freshman1234
- Member
- Registered: 2017-02-23
- Posts: 18
Mulliken bond order of CASSCF with molcas8.0
Is there any keyword to change the printout threshold for the mulliken bond order analysis ? Now only bonds with order larger than 0.500 are printed, I want to change the threshold to 0.05. Thanks for your help.
Offline
#2 2021-08-19 12:41:10
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: Mulliken bond order of CASSCF with molcas8.0
No, it seems to be hard-coded. Look for BOThrs in src/property_util/charge.f if you want to change it.
Offline
#3 2021-08-19 12:56:40
- freshman1234
- Member
- Registered: 2017-02-23
- Posts: 18
Re: Mulliken bond order of CASSCF with molcas8.0
Ok, thank you. If I want to utilize the rasscf.molden file to get the Mulliken bond order analysis by the multiwfn program, how can I get the rasscf.molden.10-12 (I have set the CiRoot = 12 12 1 with the molcas8.0) ? The output of rasscf.molden only have 1-9.
Offline
Last refresh: Today 00:27:46