Wei Chen

3 Questions 2 Answers 0 Followers

Questions related from Wei Chen

How can I get the Pi contribution to each Cartesian NMR shielding tensor (ex: Sigma-ZZ) ?

I performed a Gaussian calculation and get the data of NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS. I'm wondering if it would be possible to get the sum of the contribution of ''Pi NLMO''...

25 December 2021 783 2 View

How can I get all the NLMO that contributions to atom in different portions using Gaussian and NBO7.0?

What keyword should I use to get all the NLMO that contributions to Atom in different portions(ex: Sigma-zz) using Gaussian and NBO7.0? I calculated the NLMO by using the keyword ''NMR=GIAO...

22 December 2021 3,847 2 View

How can I generate lots of ghost atoms above the muti-ring molecule to get the value of NICS-zz ?

Hello everyone~ I'm trying to calculate the NICS-zz Scan, and I want placing Bq atoms in line and above the molecule plane. How can I generate lots of ghost atoms above the multi-ring molecule to...

27 October 2021 3,435 2 View