Manoj V. Mane

2 Questions 3 Answers 0 Followers

Questions related from Manoj V. Mane

Please, could anyone help me regarding the Gaussian 09 optimization error?

Please see the input and error, as given below. Input: %nprocshared=32 %mem=64GB %chk=bs_electro_ni_10_2.chk #p opt upbe1pbe/genecp freq=noraman nosymm #scf=xqc integral(grid=ultrafine) Error:...

13 February 2024 9,597 4 View

How to plot NBO orbitals from Jaguar output and visualization in Chem-Craft or Avogadro or any other?

Hi all, I have problem in TS, for that I was comparing the NBO analysis (E2) of E-TS and Z-TS. The localized donor-acceptor occupancy levels and energies are all in agreement with similar...

14 April 2018 3,536 0 View