Michelle Coote

Computer Aided Chemical Design

Others

A good website for computational chemistry

Leaf on Thu Mar 17 14:03:47 2011

http://comporgchem.com/



Open source software for molecular visualization

Leaf on Thu Mar 17 14:12:45 2011

A builder and a viewer
IQMol
Avogadro
molden
MacMolPlt
3D viewer
molekel
vmd
cheMVP



Dispersion Energy Correction

leaf on Fri Feb 17 12:27:16 2012

Grimme's DFT-D3 correction can be calculated with a separated program.
http://toc.uni-muenster.de/DFTD3/
Also, dispersion correction and/or hydrogen bond correction for semiemirical methods can also be applied.
http://marge.uochb.cas.cz/~rezac/h4correction/index.html

These calculations take less than a second, and the only requirement is xyz file! Let's try them out!



Basis Set Libraries

Leaf on Mon Dec 10 15:28:02 2012

For Turbomole, Dalton, Q-Chem/Gaussian, Molpro basis set information.
http://bases.turbo-forum.com/TBL/tbl.html

For Truhlar's basis set, you can also find out here:
http://comp.chem.umn.edu/basissets/basis.cgi



Relative pKa calculation method

Junming on Thu Mar 28 10:08:59 2013

Here's a tutorial on how to calculate relative pKa based on COSMO-RS in ADF

http://www.scm.com/Doc/Doc2012/GUI/GUI_tutorial/page261.html
Reference: Ho and M.L. Coote, A universal approach for continuum solvent pKa calculations: are we there yet?, Theoretical Chemistry Accounts 125, 3 (2010)