Anindya Borah

4 Questions 6 Answers 0 Followers

Questions related from Anindya Borah

How to calculate Vibronic coupling in orca?

I have just started using orca, the transition that gives a close match to the experimental spectra has f=0. I realised i need to factor in vibronic coupling, but i am confused on how to write the...

30 October 2024 1,170 0 View

How to perform NRT calcualtion in gaussian?

#rhf/3-21g pop=nboread RHF/3-21G for formamide (H2NCHO) 0 1 H -1.908544 0.420906 0.000111 H -1.188060 -1.161135 0.000063 N -1.084526 ...

06 May 2024 4,554 2 View

Using KMLYP and BHHLYP?

Hi, I am new to gaussian and was wondering how to use KMLYP and BHHLYP in the gaussian input file

29 April 2024 6,673 1 View

How do you obtain a checkpoint file from running gaussian in OSC (Ohio Supercomputer)?

Hi, I have been trying to obtain the checkpoint files from running gaussian jobs in OSC, but of no avail. I have tried altering %chk=filename.chk to .fchk, used the utilities in gaussian to obtain...

10 January 2024 9,965 9 View