Is there any way to include several point charges?

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federico2099
Posts: 4
Joined: 20 Aug 2020, 01:36
First name(s): Federico
Middle name(s): Javier
Last name(s): Hernandez
Affiliation: Queen Mary University of London
Country: United Kingdom

Is there any way to include several point charges?

Post by federico2099 » 20 Aug 2020, 17:10

Hello community!

I am trying to compute a single point with DFT including the RESPONSE option to get the phosphorescence. The problem is I want to include 352 point charges to my calculation. The first issue was that I had to include the point charges one by one as you might see in the "Mol.out" file attached.
The main problem is I get a convergence error "JACO_THR did not converge".
Is there any way to include point charges as in Gaussian or Turbomole? I had read the manual and I couldn't get information related to that. I think is a bit "vague" the explanation regarding point charges

Thank you very much in advance.

Federico
Attachments
output.out
(5.43 KiB) Downloaded 28 times
Mol.out
(158.15 KiB) Downloaded 38 times

reinholdt
Posts: 5
Joined: 10 Apr 2016, 21:01
First name(s): Peter
Last name(s): Reinholdt
Affiliation: University of Southern Denmark
Country: Denmark

Re: Is there any way to include several point charges?

Post by reinholdt » 20 Aug 2020, 17:52

You can include point-charges with the PEQM module, described in Chapter 15 of the manual.
Add the PEQM keyword, supply a potential file with the pointcharges,
and invoke dalton as

Code: Select all

dalton T1_eq.dal T1_eq.mol T1_eq.pot
(added keyword)

Code: Select all

**DALTON INPUT
.RUN RESPONSE
.DIRECT
.PEQM
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
 B3LYP
*SCF INPUT
**RESPONSE
*QUADRATIC
.PHOSPHORESCENCE
.PRINT
3
.ROOTS
4
**END OF DALTON INPUT
(contents of potential file T1_eq.pot)

Code: Select all

@COORDINATES
352
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federico2099
Posts: 4
Joined: 20 Aug 2020, 01:36
First name(s): Federico
Middle name(s): Javier
Last name(s): Hernandez
Affiliation: Queen Mary University of London
Country: United Kingdom

Re: Is there any way to include several point charges?

Post by federico2099 » 20 Aug 2020, 19:12

Thank you very much Peter!
I will read that chapter and follow your instructions!
Best wishes.
Federico

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