Computational Chemistry, Gaussian, NBO, White papers

Natural Bond Orbitals Deletion analysis (NBODel) in Gaussian03 & Gaussian09

June 21, 2011 — 15 Comments

Computational Chemistry, Gaussian, Software, Tricks

Some software trickery…

August 3, 2010 — 4 Comments

Computational Chemistry, Gaussian, Models, White papers

Multiconfigurational methods (CI, CC, CASSCF, CASPT2)

June 23, 2010 — 28 Comments

Computational Chemistry, Gaussian, White papers

Rigid and Relaxed Potential Energy Surface Scans (PES Scan) in Gaussian 03 and Gaussian 09

April 19, 2010 — 284 Comments

Computational Chemistry, Gaussian, NBO, White papers

Analyzing Natural Bond Orbitals (NBO) results from Gaussian ’03 & ’09

November 11, 2009 — 94 Comments

Computational Chemistry, Gaussian, NBO, White papers

Natural Bond Orbitals (NBO) visualization

September 24, 2009 — 154 Comments

Computational Chemistry, Gaussian, White papers

Polarizable Continuum Model (PCM) in G03

September 7, 2009 — 208 Comments