Derek Langstieh

3 Questions 5 Answers 0 Followers

Questions related from Derek Langstieh

ZPE Scaling Factors for MN15L with lanl2dz and 6-31+g(d,p) basis ?

Can anyone suggest the source for ZPE scaling factors for Minessota Local Functionals 15 with basis sets lanl2dz and 6-31+g(d,p). Thank you

22 April 2023 8,524 5 View

Can I run NBO calculation on NWChem and determine the wiberg index?

I am struggling to perform an NBO calculation with a triple zeta basis set and get the wiberg index. Can someone please provide me some valuable inputs? Thank you.

20 October 2022 3,222 1 View

What is the meaning of 0.571019D+02 in Total nuclear spin-spin coupling J (Hz)?

Hi, i ran a #P um06L/6-31g* POP=(ReadRadii,MK) NMR=(GIAO,SpinSpin) calculation for a complex and i got Total nuclear spin-spin coupling J (Hz): 1 2 3...

25 July 2018 712 5 View