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#1 2024-10-12 17:01:45
- MUDIT JAIN
- Member
- Registered: 2024-06-03
- Posts: 21
sobEDA of Open shell singlet systems
Respected Prof. Tian Lu,
Hello Sir, I have a question regarding the EDA calculation of Open Shell Singlet systems using sobEDA. Can we use sobEDA for calculating interaction energy of OSS and if it is possible then what will the input type ? For example if my level of theory is PBE1PBE/def2svp then will it be suffice to use UPBE1PBE/def2svp or I will also have to use the keyword 'guess=mix' in the input line of the template.gjf file. Also, if there is some other way of proceeding with such calculations, please help me with it. I shall be grateful for your help. Thank you.
With regards
Mudit
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#2 2024-10-13 21:41:25
Re: sobEDA of Open shell singlet systems
Dear Mudit,
I didn't test this situation. In principle, at least guess=mix should be used for the OSS fragment (but notice that sometimes guess=mix is inadquate to converge to actual ground state. It is suggested to test this keyword by calculating the corresponding fragment individually)
Best,
Tian
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#3 2024-10-14 07:29:39
- MUDIT JAIN
- Member
- Registered: 2024-06-03
- Posts: 21
Re: sobEDA of Open shell singlet systems
Dear Prof. Tian Lu,
Thank you for reply. I actually tried this calculation using the guess=mix key word in the template.gjf file but got an error during the promolecular state calculation. Then, I tried the same calculation without the guess=mix keyword but still using the unrestricted mode by using the "u" before the basis function and the calculation completed successfully. However, whether the process is correct or not is still a question to me. Also, I wish to mention that the system.xyz file had the coordinates of the OSS optimized geometry using both the unrestricted mode and also the guess=mix keyword. I hope with some trial and error, I might come to a conclusion. Once again, thank you Sir for your reply and please help me out with any further information on this topic.
With regards
Mudit
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