Computational Chemistry, Gaussian, Models, White papers

Multiconfigurational methods (CI, CC, CASSCF, CASPT2)

June 23, 2010 — 28 Comments

Random thoughts

Starting a new job! CCIQS-UNAM

May 3, 2010 — 4 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

Random thoughts

Baseball

February 1, 2010 — 1 Comment

Computational Chemistry, Mathematics, Models, Theoretical Chemistry

Basis sets

January 28, 2010 — 3 Comments

Random thoughts

Prof. Dr. Ioan Silaghi-Dumitrescu (1950-2009)

December 26, 2009 — 9 Comments

Random thoughts, Talks

Wrapping it up!

December 1, 2009 — 0 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, Talks

Emergency talk. Calixarenes as guest molecules

September 14, 2009 — 3 Comments