Computational Chemistry, DFT, Fluorescence, Gaussian, NBO, NBO, Spectroscopy, TD-DFT, Theoretical Chemistry, Tricks, White papers

Density Keyword in Excited State Calculations with Gaussian

October 22, 2020 — 1 Comment

Computational Chemistry, Gaussian, NMR, Theoretical Chemistry, Tricks, White papers

Calculating NMR shifts – Short and Long Ways

September 20, 2018 — 5 Comments

Computational Chemistry, DFT, Internet, Models, Theoretical Chemistry, Tricks, White papers

Post Calculation Addition of Empirical Dispersion – Fixing interaction energies

June 13, 2018 — 1 Comment

Coding, Computational Chemistry, Gaussian, GaussView, White papers

Error for Gaussian16 .log files and GaussView5

January 29, 2018 — 16 Comments

Computational Chemistry, Gaussian, GaussView, Tricks, Visualization, White papers

fchk file errors (Gaussian) Missing or bad Data: RBond

December 14, 2017 — 3 Comments

Computational Chemistry, DFT, Gaussian, Theoretical Chemistry, White papers

Grimme’s Dispersion DFT-D3 in Gaussian #CompChem

March 8, 2017 — 8 Comments

Computational Chemistry, Gaussian, Models, Theoretical Chemistry, Tricks, White papers

The “art” of finding Transition States Part 2

May 31, 2016 — 4 Comments

Computational Chemistry, Gaussian, GaussView, Models, Research, Theoretical Chemistry, Tricks, White papers

The ‘art’ of finding Transition States Part 1

May 26, 2016 — 23 Comments

Computational Chemistry, Models, Software, Theoretical Chemistry, Tricks, Uncategorized, White papers

Quantifying σ-Holes – G09 and MultiWFN

February 16, 2016 — 12 Comments

Computational Chemistry, Gaussian, Tricks, White papers

Partial Optimizations with Gaussian09

November 9, 2015 — 8 Comments