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
Is there any way to include several point charges?
-
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?
- Attachments
-
- output.out
- (5.43 KiB) Downloaded 60 times
-
- Mol.out
- (158.15 KiB) Downloaded 71 times
-
reinholdt
- Posts: 6
- 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?
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
(added keyword)
(contents of potential file T1_eq.pot)
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
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
Code: Select all
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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?
Thank you very much Peter!
I will read that chapter and follow your instructions!
Best wishes.
Federico
I will read that chapter and follow your instructions!
Best wishes.
Federico
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