TS Guess structure for Diels-Alder Reaction

[@lknowledgetech3505]

Can you make a video on TS(QST2) and TS(QST3). please

[@kalyanjyotikalita4562]

Very helpfull..i hv a query..Why you choose to optimize the structure to minimum? It should be opt+freq and optimize to ts(benrry) right?

[@alamgirkhan7979]

Normally we need an optimzed geometry to calculate other properties like Electronic excitations. While in case of opt+freq, we do optimzation and them frequcy, so we donot got a detail on the optimzation process completly. I think so.

[@ThePropKa]

Hello. Seen only now the comment. I optimised to a minimum but with constraints! This was to obtain a reasonable guess structure. Once such structure has been found, one can use it as a good starting geometry for a proper TS search.