Multiwfn forum

gottlib

Member

Registered: 2019-10-24

Posts: 4

DLPNO-STEOM-CCSD

Hello
It will be possible to include this method from Orca package to electron excitation analysis?

Thanks

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: DLPNO-STEOM-CCSD

Dear gottlib,

For electron analysis methods that based on configuration state coefficients, such as hole-electron analysis, transition density matrix analysis and so on, currently only ZINDO, CIS, TDHF and TDDFT are supported, the methods involving more than singly excited configurations are not supported.

For other analysis methods, such as density different analysis, the function can be used if natural orbitals of corresponding excited state are available. Therefore, these methods can be used if ORCA is able to generate DLPNO-STEOM-CCSD natural orbitals and store it in .gbw or .molden file, but I am not sure if ORCA can do this, please consult the manual and have a try.

Best,

Tian