How to locate the conical intersection of a molecule using Gamess-US program ?

Chandra Shekar @Chandra-Shekar-4

06 December 2017 1 2K Report

I want to find the conical intersection for H2S molecule in the first two excited states.

What all information is required to make the input ?

Oleg Gromov

Hi, Chandra

To find conicl intersections I used following block:

$CONICL opttyp=gpwnac ixroot(1)=1,2 $end

Accompanied by sections defining CASSCF calculation.

Excited states of interest are defined by ixroot array.

Sincerely

Oleg

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