<![CDATA[Multiwfn forum / Task for NLO analysis]]> http://sobereva.com/wfnbbs/viewtopic.php?id=460 Wed, 24 Feb 2021 08:28:04 +0000 FluxBB <![CDATA[Re: Task for NLO analysis]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1664#p1664 In Multiwfn there are two ways of calculating NLO quantities:
(1) Perform "polar" task in Gaussian, and use Multiwfn to extract data from its output file. See Section 4.200.7 of Multiwfn manual for example. This way corresponds to derivative method.
(2) Perform TDDFT task in Gaussian, and then use Multiwfn to calculate NLO data in terms of sum-over-states (SOS) based on excited state information, see Section 4.200.8 of Multiwfn maunal for example.

The first way doesn't need to explicitly calculate excited states.

]]> Wed, 24 Feb 2021 08:28:04 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1664#p1664 <![CDATA[Task for NLO analysis]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1662#p1662 Dear Prof. Tian Lu

Is the task for NLO analysis only in terms of the ground state (DFT) OR excited state (TDDFT)? When viewed in the Multiwfn module, the keyword used is POLAR in the ground state (DFT).

#NLO= nonlinear optic

Cheers,

Mono

]]> Tue, 23 Feb 2021 23:19:16 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1662#p1662