Chemistry, Computational Chemistry, DFT, Excited State, Fukui, Gaussian, NBO, Photochemistry, TD-DFT, Theoretical Chemistry, Tricks, White papers
Category: White papers
44 Posts
Computational Chemistry, Gaussian, Models, Theoretical Chemistry, White papers
Percentage of Molecular Orbital Composition – G09,G16
Computational Chemistry, Gaussian, Tricks, White papers
Fixing the error: Bad data into FinFrg
Computational Chemistry, DFT, Fluorescence, Gaussian, Photochemistry, Spectroscopy, TD-DFT, White papers
Geometry Optimizations for Excited States
Computational Chemistry, Gaussian, Theoretical Chemistry, White papers
Basis Set Superposition Error (BSSE). A short intro
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, FMO, GaussView, NBO, NBO, Photochemistry, Quantum Mechanics, TD-DFT, Theoretical Chemistry, Visualization, White papers
Orbital Contributions to Excited States
Computational Chemistry, DFT, Fluorescence, Gaussian, Models, NBO, NBO, Spectroscopy, TD-DFT, Tricks, Visualization, White papers
Natural Transition Orbitals (NTOs) Gaussian
Computational Chemistry, Gaussian, Reaction Mechanisms, Theoretical Chemistry, Thermodynamics, White papers
Useful Thermochemistry from Gaussian Calculations
Computational Chemistry, Gaussian, White papers
Dr. Joaquin Barroso's Blog 