Search found 10 matches

by Rintintin
29 Apr 2019, 02:10
Forum: Feature suggestions
Topic: Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
Replies: 0
Views: 13024

Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation

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...
by Rintintin
16 Jun 2016, 23:43
Forum: Feature suggestions
Topic: Condensed Fukui Function, Reactivity Index
Replies: 6
Views: 26555

Re: Condensed Fukui Function, Reactivity Index

I read in a publication that Hirshfeld charge and NPA charge are the ones most worth to be recommended for Fukui.
by Rintintin
16 Jun 2016, 15:24
Forum: Feature suggestions
Topic: Condensed Fukui Function, Reactivity Index
Replies: 6
Views: 26555

Re: Condensed Fukui Function, Reactivity Index

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...
by Rintintin
16 Jun 2016, 00:41
Forum: Feature suggestions
Topic: Condensed Fukui Function, Reactivity Index
Replies: 6
Views: 26555

Condensed Fukui Function, Reactivity Index

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...
by Rintintin
21 Jul 2015, 17:07
Forum: Installing Dalton
Topic: DALTON-2015.1 Compilation Error
Replies: 6
Views: 10850

Re: DALTON-2015.1 Compilation Error

Yes, the problem was cmake-3.3.0-rc1.
Thank you...
by Rintintin
21 Jul 2015, 15:01
Forum: Installing Dalton
Topic: DALTON-2015.1 Compilation Error
Replies: 6
Views: 10850

Re: DALTON-2015.1 Compilation Error

gfortran-4.8.4
cmake-3.3.0-rc1
by Rintintin
21 Jul 2015, 02:06
Forum: Installing Dalton
Topic: DALTON-2015.1 Compilation Error
Replies: 6
Views: 10850

DALTON-2015.1 Compilation Error

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...
by Rintintin
20 Jul 2015, 19:15
Forum: Feature suggestions
Topic: DALTON AND RATE OF CHEMICAL REACTIONS
Replies: 0
Views: 7473

DALTON AND RATE OF CHEMICAL REACTIONS

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...
by Rintintin
25 Dec 2013, 20:05
Forum: Bug reports
Topic: The output file of Dalton2013.1 still read patch 0
Replies: 1
Views: 6516

The output file of Dalton2013.1 still read patch 0

The output file of Dalton2013.1 still read patch 0 ************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON (Re...
by Rintintin
15 Dec 2013, 00:52
Forum: Feature suggestions
Topic: NBO-6.0
Replies: 2
Views: 10285

NBO-6.0

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/