Mahesh Gudem

3 Questions 8 Answers 0 Followers

Questions related from Mahesh Gudem

How to obtain minimum energy paths from reactant to two different products via single transition state?

Hello, The system that we currently working seems to involve the formation of two different products via a common transition state. Recently this kind of scenario where the reaction involves the...

06 June 2017 5,634 5 View

How can I do SA-CASSCF optimization with avtz basis set MOLPRO?

Until now I haven't had any problem with basis set AVTZ (aug-cc-PVTZ) when I used full weight CASSCF to perform optimization for transition state or for minimum. But, MOLPRO is giving errors to do...

03 March 2014 7,088 3 View

Can someone advise on how to proceed with the CASSCF study of a reaction?

I want to do CASSCF study of a reaction having two reactants say, A & B. Since energy highly depends on CAS space, the CAS space for reactants, products, and transition states has to be same to...

09 September 2013 380 2 View