Double residues for specific states?

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danielhfriese
Posts: 23
Joined: 09 Mar 2015, 15:28
First name(s): Daniel Henrik
Last name(s): Friese
Affiliation: Scientist
Country: Norway

Double residues for specific states?

Post by danielhfriese » 06 May 2015, 11:03

Hi all,

I tried to calculate the double residues of the quadratic response functions for a 6-helicene derivate using this input:

**DALTON INPUT
.RUN RESPONSE
.DIRECT
**INTEGRALS
.NOSUP
.DIPLEN
**WAVE FUNCTIONS
.DFT
CAMB3LYP
*ORBITAL INPUT
.AO DELETE
1.0d-44
.CMOMAX
100000000000000
**RESPONSE
.MAXRM
2000
*QUADRATIC
.DOUBLE RESIDUES
.DIPLEN
.ROOTS
15
*END OF INPUT

The calculation always got stuck when it cam to solving the linear response equations, however this input requires calculation of a huge amount of vectors. Therefore I asked myself whether there is a possibility to specify for which state I actually want to have the properties. In my case I would need the dipole moments for states 9, 10 and 11 as well as the transition moments from all the other states to 9, 10 and 11. Is there any possibility to specify this? The reason for giving .ROOTS with 15 is that I want to make sure that I get all the states I need.

arnfinn
Posts: 231
Joined: 28 Aug 2013, 08:02
First name(s): Arnfinn
Middle name(s): Hykkerud
Last name(s): Steindal
Affiliation: UiT
Country: Norway
Location: UiT The Arctic University of Norway

Re: Double residues for specific states?

Post by arnfinn » 06 May 2015, 11:13

I am not directly answering your question, but have you tried without these inputs?

Code: Select all

*ORBITAL INPUT
.AO DELETE
1.0d-44
.CMOMAX
100000000000000

danielhfriese
Posts: 23
Joined: 09 Mar 2015, 15:28
First name(s): Daniel Henrik
Last name(s): Friese
Affiliation: Scientist
Country: Norway

Re: Double residues for specific states?

Post by danielhfriese » 06 May 2015, 11:14

I am just testing this but however a specific input possibliity would render things way more efficient as the number of LES could be reduced dramatically.

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