Orbital contributions-chemical shielding

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
sulfur
Posts: 1
Joined: 16 Jun 2017, 13:49
First name(s): Sebastian
Last name(s): Hoenig
Affiliation: KIT-Karlsruhe Institute of Technology
Country: Germany

Orbital contributions-chemical shielding

Post by sulfur » 16 Jun 2017, 14:11

Hello
I intend to examine 13C chemical shieldings in detail
In the dalton2016 manual i found that mo-contributions to coupling constants are available
is it possible to do the same with the shielding

I think the results would be most meaningful when using localized orbitals (FBOVIR)

I have few experience with dalton so far I used only g09 and turbomole
but these programs use only the CPHF-Ansatz to determine the shieldings from which,
to my knowledge, the individual MO-contributions (paramagnetic part) are not accsessible

Has anyone already some experience in this topic

thank you in advance

Post Reply

Who is online

Users browsing this forum: No registered users and 4 guests