Hiroshi Kawabata

7 Questions 14 Answers 0 Followers

Questions related from Hiroshi Kawabata

How to create GAMESS input file (SD-CI)?

I was interested in GAMESS's SD-CI and was able to run GAMESS's EXAM 14. However, I'm having trouble creating the input file myself. Can anyone please share input files for SD-CI calculations...

29 November 2023 6,429 0 View

Anyone familiar with the output of NBO?

Is there any way to convert molecular orbital (MO) to NO or NLMO and have them output in matrix format? Please let me know if there is a way to do this in Gaussian16.

05 July 2023 2,334 5 View

Anyone familiar with the output of Gaussian09?

I learned that Gaussian09 can output energy components 1/2 , Ex, Ec, N-N, E-N, and KE calculated by DFT. What does the term 1/2 mean? If anyone knows, please help me.

14 April 2023 6,799 3 View

Quantum Chemistry Program Exchange?

I heard that there used to be a download site for a program called QCPE, but what is going on now? I am looking for a trajectory calculation program called Cluster. I am not sure if the name of...

08 February 2023 4,892 0 View

Does anyone know how to print the two-electron integral matrix with Gaussian09?

Does anyone know how to print (rs|tu) and (rt|tu) matrices with Gaussian09? I tried several IOps, but IOp(3/160=1,5/5=2) didn't output. If anyone knows, please help me.

03 February 2023 5,963 5 View

How can I avoid errors in Natural Energy Decomposition Analysis?

I use the NBO7 program link to Gaussian16. The Natural Energy Decomposition Analysis (NEDA keyword) calculation often produces the following error message. If anyone knows how to work around...

07 January 2023 6,178 3 View

Does anyone know how to print the nuclear coordinate differential with Gaussian09?

Is it possible to use IOps to print the nuclear coordinate derivative of the energy?

06 January 2023 8,202 3 View