Kyle Fisch

2 Questions 2 Answers 0 Followers

Questions related from Kyle Fisch

Is there a way to force NBO calculations in Gaussian to act as a single molecular unit?

I am trying to perform nbo calculations on an optimized structure using Gaussian software. I've included my input file as well as abbreviated NBO orbital interaction output. The separation of this...

27 November 2023 4,114 2 View

Why is my DFT optimization calculation failing for this organometallic complex?

I am trying to optimize MoO2(acac)2. I've tried a variety of conditions such as different DFT functionals, basis sets for light atoms and molybdenum, multiplicity, modifying initial geometries,...

09 May 2023 7,896 2 View