Dalton forum

Dear Dalton developers. I was reading about pKa's calculation on a paper from The Journal of Physical Chemistry April 2018 titled: Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution According to that document t...

I read in a publication that Hirshfeld charge and NPA charge are the ones most worth to be recommended for Fukui.

Bernd S. wrote:Well, just implement it. Nobody will object ...

Hi...
The manual does not show anything on condensed fukui.
Could you show me how to get it?

Thanks...

Hi...
I would like to see in Dalton the Condensed Fukui Function to calculate the reactivity index to study favorable sites for electrophilic, nucleophilic and radical attacks.

Thanks...

Yes, the problem was cmake-3.3.0-rc1.
Thank you...

gfortran-4.8.4
cmake-3.3.0-rc1

Hi all... I tried to compile latest version of Dalton-2015.1 and I get the following error: [ 92%] Building Fortran object CMakeFiles/linearslib.dir/LSDALTON/linears/LSDALTON_RESPONSE.F90.o /home/ariel/programs/DALTON-Source/LSDALTON/linears/LSDALTON_RESPONSE.F90:16.4: use response_wrapper_module,on...

Hi all...

I would like to see in Dalton the ability to calculate the rate constant of chemical reactions. A very good candidate for this job is a Donald G. Truhlar's software called POLYRATE-2015. Or maybe you could develop an analogue module to polyrate...

Thank you...

The output file of Dalton2013.1 still read patch 0 ************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON (Re...

Hi...

I have the source code of a great software, Natural Bond Orbital 6.0 and I would like to insert it in Dalton.
Could be possible the insertion of NBO in the next Dalton's versions for those who purchase that source code?

Natural Bond Orbital 6.0: http://nbo6.chem.wisc.edu/