Clik here to view.
Download, yes, download Molekel 4.3 (WinXP). Happy New Year!
Due to extensive popular demand, I hereby make available the necessary files to run Molekel in its old 4.3 version. The program has been compiled to work under Windows 32 bit architecture. Just extract...
View ArticleClik here to view.
Article 3
joaquinbarroso:This is the first time I reblog a post from a fellow computational chemist and the reason why I do it is because of its beautiful simplicity and usefulness. Given the scope this blog has...
View ArticleClik here to view.
Natural Bond Orbitals (NBO) Visualization with Chemcraft
It’s been a long time since I last posted something and so many things have happened in our research group! I should catch up with them in short but times have just been quite hectic. I’m glad to...
View ArticleClik here to view.
If a .fchk file wont open in GaussView5.0
I’ve found the following error regarding the opening of .fchk files in GaussView5.0. CConnectionGFCHK::Parse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number 1234 The error is prevented...
View ArticleClik here to view.
Some .fchk files wont open in GaussView5.0 (Update)
A couple of weeks ago I posted a solution for a common error regarding .fchk files that will display the error below when opened with GaussView5.0. As I expected, this error has to do with the use of...
View Articlefchk file errors (Gaussian) Missing or bad Data: RBond
We’ve covered some common errors when dealing with formatted checkpoint files (*.fchk) generated from Gaussian, specially when analyzed with the associated GaussView program. (see here and here for...
View ArticleClik here to view.
Natural Transition Orbitals (NTOs) Gaussian
The canonical molecular orbital depiction of an electronic transition is often a messy business in terms of a ‘chemical‘ interpretation of ‘which electrons‘ go from ‘which occupied orbitals‘ to ‘which...
View ArticleClik here to view.
Orbital Contributions to Excited States
This is a guest post by our very own Gustavo “Gus” Mondragón whose work centers around the study of excited states chemistry of photosynthetic pigments. When you’re calculating excited states (no...
View Article
