How to compute excited state calculation (TDDFT)

[Sagar Vadhel]

Hello, MOLPRO team.

Kindly suggest how I can calculate the vertical excited state energies using the TDDFT method using MOLPRO?

Also suggest how to optimize the molecule using DFT/B3LYP level of theory?

Sagar Vadhel

Sardar Patel University

Gujarat, India

[andreas...@gmail.com]

Dear Sagar Vadhel

a simple input example (for the water molecule) looks like

r=0.9575 ANG
theta=104.51
geometry={O; H1,O,R; H2,O,R,H1,theta}
basis=vdz
ks,b3lyp !ks calculation
optg       !geometry optimisation
tddft      !tddft excitation energies (for optimised structure)

Both, optg and tddft have, however, a number of options and directives and you may want to look

them up in the manual in the corresponding sections under:

    https://www.molpro.net/manual/doku.php

Best wishes,

Andreas

[Peterson, Kirk]

 

also it might be worth noting that if you want the same B3LYP as used in most other programs, e.g., Gaussian, you'll want to use the keyword b3lyp3.

 

regards,

 

-Kirk

 

From: <molpr...@googlegroups.com> on behalf of "andreas...@gmail.com" <andreas...@gmail.com>
Date: Friday, July 22, 2022 at 11:32 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] Re: How to compute excited state calculation (TDDFT)

 

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