Two questions

More
3 months 2 weeks ago #1106 by dmsamosvat
Two questions was created by dmsamosvat
Hello!
I have two questions about DFT.
1. Will it be implemented periodic DFT calculations?
2. Will it be implemented transition state theory in MRCC?
Many thanks.

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

More
3 months 2 weeks ago #1107 by nagypeter
Replied by nagypeter on topic Two questions
Hello!

1) The implementation of transnational symmetry is not among our short term goals.
With MRCC you can only consider various embedding schemes (continuum, QM/MM, DFT embedding, local correlation embedding...) in cluster models.
There are many periodic DFT codes. Please, let us know what feature of MRCC's DFT code are you interested in for more specific suggestions.

2) The geometry optimization of transition states is planned in the near future. You can, of course take TS structures from different codes are utilize MRCC DFT features on those. Again, it would be very interesting to know for a more specific reply, which MRCC specific DFT features do you need?

I hope this helps,
Peter

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

Time to create page: 0.038 seconds
Powered by Kunena Forum