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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-04-20 09:21:57
- yqzhang6518
- Member
- Registered: 2016-04-20
- Posts: 11
How to get the charges using Natural Bond Analysis in Molcas
Please tell me how to get the charges using Natural Bond Analysis in Molcas 8.0. Thank you very much!
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#2 2016-06-04 14:58:19
- zorkov
- Member
- Registered: 2016-06-04
- Posts: 3
Re: How to get the charges using Natural Bond Analysis in Molcas
1. Generate a Molden file using Molcas.
2. Creat NBO-47 file from the Molden file using Molden2AIM (https://github.com/zorkzou/Molden2AIM). If necessary, insert
[Program] Molcas
for Cartesian basis functions and
[Core]
...
for ECPs into the Molden file.
3. Do NBO analysis using the standalone NBO program.
Last edited by zorkov (2016-06-04 15:03:03)
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#3 2017-09-04 10:08:10
- huangtf
- Member
- Registered: 2017-04-23
- Posts: 18
Re: How to get the charges using Natural Bond Analysis in Molcas
When we use basis functions with angular momentum larger than g, the .molden files will not be produced, how to do NBO analysis?
Thank you in advance!
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