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Is there any way to include several point charges?

Posted: 20 Aug 2020, 17:10
by federico2099
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

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

Posted: 20 Aug 2020, 17:52
by reinholdt
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
AA
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Re: Is there any way to include several point charges?

Posted: 20 Aug 2020, 19:12
by federico2099
Thank you very much Peter!
I will read that chapter and follow your instructions!
Best wishes.
Federico