Chemistry, Computational Chemistry, DFT, Excited State, Fukui, Gaussian, NBO, Photochemistry, TD-DFT, Theoretical Chemistry, Tricks, White papers
Category: Tricks
20 Posts
Computational Chemistry, Gaussian, Tricks, White papers
Fixing the error: Bad data into FinFrg
Computational Chemistry, DFT, Fluorescence, Gaussian, NBO, NBO, Spectroscopy, TD-DFT, Theoretical Chemistry, Tricks, White papers
Density Keyword in Excited State Calculations with Gaussian
Computational Chemistry, DFT, Fluorescence, Gaussian, Models, NBO, NBO, Spectroscopy, TD-DFT, Tricks, Visualization, White papers
Natural Transition Orbitals (NTOs) Gaussian
Computational Chemistry, Crystallography, Molecular Dynamics, NMR, Tricks
Using PDB files for Electronic Structure Calculations
Computational Chemistry, Gaussian, NMR, Theoretical Chemistry, Tricks, White papers
Calculating NMR shifts – Short and Long Ways
Computational Chemistry, DFT, Internet, Models, Theoretical Chemistry, Tricks, White papers
Post Calculation Addition of Empirical Dispersion – Fixing interaction energies
Computational Chemistry, Gaussian, GaussView, Tricks, Visualization, White papers
fchk file errors (Gaussian) Missing or bad Data: RBond
Computational Chemistry, Gaussian, Tricks, White papers
Quick note on WFN(X) files and MP2 calculations #G09 #CompChem
Computational Chemistry, Gaussian, Models, Theoretical Chemistry, Tricks, White papers
Dr. Joaquin Barroso's Blog 