Orbital contributions-chemical shielding

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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

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

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