Search found 10 matches
- 29 Apr 2019, 02:10
- Forum: Feature suggestions
- Topic: Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
- Replies: 0
- Views: 17979
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...
- 16 Jun 2016, 23:43
- Forum: Feature suggestions
- Topic: Condensed Fukui Function, Reactivity Index
- Replies: 6
- Views: 28120
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.
- 16 Jun 2016, 15:24
- Forum: Feature suggestions
- Topic: Condensed Fukui Function, Reactivity Index
- Replies: 6
- Views: 28120
Re: Condensed Fukui Function, Reactivity Index
Hi...Bernd S. wrote:Well, just implement it. Nobody will object ...
The manual does not show anything on condensed fukui.
Could you show me how to get it?
Thanks...
- 16 Jun 2016, 00:41
- Forum: Feature suggestions
- Topic: Condensed Fukui Function, Reactivity Index
- Replies: 6
- Views: 28120
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...
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...
- 21 Jul 2015, 17:07
- Forum: Installing Dalton
- Topic: DALTON-2015.1 Compilation Error
- Replies: 6
- Views: 12079
Re: DALTON-2015.1 Compilation Error
Yes, the problem was cmake-3.3.0-rc1.
Thank you...
Thank you...
- 21 Jul 2015, 15:01
- Forum: Installing Dalton
- Topic: DALTON-2015.1 Compilation Error
- Replies: 6
- Views: 12079
Re: DALTON-2015.1 Compilation Error
gfortran-4.8.4
cmake-3.3.0-rc1
cmake-3.3.0-rc1
- 21 Jul 2015, 02:06
- Forum: Installing Dalton
- Topic: DALTON-2015.1 Compilation Error
- Replies: 6
- Views: 12079
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...
- 20 Jul 2015, 19:15
- Forum: Feature suggestions
- Topic: DALTON AND RATE OF CHEMICAL REACTIONS
- Replies: 0
- Views: 8504
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...
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...
- 25 Dec 2013, 20:05
- Forum: Bug reports
- Topic: The output file of Dalton2013.1 still read patch 0
- Replies: 1
- Views: 7172
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...
- 15 Dec 2013, 00:52
- Forum: Feature suggestions
- Topic: NBO-6.0
- Replies: 2
- Views: 11066
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/
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/