Search found 9 matches

by eliezer
15 Sep 2016, 17:25
Forum: General discussions
Topic: Natural orbital transition (NTO)
Replies: 4
Views: 11241

Re: Natural orbital transition (NTO)

Dear Pete, in fact the correct name is Natural Transition Orbitals; so that is why the acronym NTO sounded strange - sorry! The NTO was proposed only as a "mathematical" procedure to analyse the electronic transitions in TD-DFT calculations (J. Chem. Phys. 2003, 118, 4775). I understand your argumen...
by eliezer
15 Sep 2016, 15:03
Forum: General discussions
Topic: Natural orbital transition (NTO)
Replies: 4
Views: 11241

Natural orbital transition (NTO)

Dear all,

it is possible to calculate Natural Orbital Transition (NTO) in TD-DFT with Dalton? Is there any topic about it in the manual?

Best regards,
Eliezer
by eliezer
09 Aug 2016, 20:18
Forum: Running Dalton
Topic: TD-DFT calculations with TDA
Replies: 5
Views: 6651

TD-DFT calculations with TDA

Hello everyone, I am new in DALTON and I am trying to do some TD-DFT calculations with the Tamm-Dancoff approximation (TDA) to analyse the allowed transitions for triplet absorption of some small molecules (around 50 atoms). For a commom TD-DFT I was using the following Keywords in "**RESPONSE" part...
by eliezer
13 Apr 2016, 14:31
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23282

Re: Quadratic response calculation

This output means E(S1) - E(S0) = 0.13170418 E(S2) - E(S0) = 0.16733093 <S1|z|S2> = -0.21504440 all in a.u. Regards, Olav And yes, you'll compute the energy S2-S1 by difference [E(S2) - E(S0)]- [E(S1) - E(S0)]= 0.16733093-0.13170418=0.03562675 a.u. Sonia In order to have more information from the o...
by eliezer
13 Apr 2016, 12:03
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23282

Re: Quadratic response calculation

Dear all, I did the calculation of allowed electronic transitions starting from S1 excited state, according to the input show above and with the suggestion of Dr. Sonia. I am getting some blocks like this: ----------------------------------------------------------------------------------------------...
by eliezer
13 Apr 2016, 11:49
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23282

Re: Quadratic response calculation

Just a short comment. In Dalton we have tried to always let the most important lines with results start with a '@' in column 1 (I am sure you can find important output where we haven't yet added an '@' in column 1, you are welcome to let us know if/when you find cases like that). The idea is that y...
by eliezer
12 Apr 2016, 18:01
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23282

Re: Quadratic response calculation

Hello, your input looks fine if you run in C1 symmetry, otherwise you need to specify the number of roots per IRREP. The relevant output looks like this @Transition moment <B | A | C> in a.u. for @A operator label, symmetry, spin: XDIPLEN 1 0 @B excited state no., symmetry, spin: 1 1 0 @C excited s...
by eliezer
12 Apr 2016, 15:06
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23282

Re: Quadratic response calculation

Let me expand on Domenico's posting: what is it you want to do ? Telling us you want to calculate quadratic response and asking us to say whether your input is correct is asking us to read your mind! (Unless there are obvious gross errors in your input.) It will be much easier for us to help --- an...
by eliezer
12 Apr 2016, 12:49
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23282

Quadratic response calculation

Hello everyone, I am starting to study the theoretical optical absorption of excited states of organic molecules. To do that, I need to learn how to calculate the quadratic response with double residues and I know that DALTON perform these type of calculation. I am trying to do some tests with DALTO...