TD-DFT calculations with TDA

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eliezer
Posts: 9
Joined: 12 Apr 2016, 12:42
First name(s): Eliezer
Middle name(s): Fernando
Last name(s): Oliveira
Affiliation: São Paulo State University (UNESP)
Country: Brazil

TD-DFT calculations with TDA

Post by eliezer » 09 Aug 2016, 20:18

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:

**RESPONSE
*LINEAR
.SINGLE RESIDUE
.TRIPLET
.DIPLEN
.PRINT LEVEL
5
.ROOTS
20

Now, in order to use TDA, reading the manual I saw I had to use the Keyword ".TDA" inside the "**RESPONSE". So, doing this, I have now:

**RESPONSE
.TDA
.TRPFLG
*LINEAR
.SINGLE RESIDUE
.TRIPLET
.DIPLEN
.PRINT LEVEL
5
.ROOTS
20

However, every time that I use ".TDA", the calculation fail due to a syntax error. Anybody could help me to solve this?

Thank you in advance!
Best regards,
Eliezer
Eliezer Fernando Oliveira
PhD Student of Material Science and Technology
UNESP/Bauru - Brazil
Google Scholar Citations:http://scholar.google.com.br/citations? ... AAAJ&hl=en

kennethruud
Posts: 259
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: TD-DFT calculations with TDA

Post by kennethruud » 09 Aug 2016, 20:27

It would be helpful if you could upload your output file so we can see what kind of a syntax error message you actually get.


Best regards,

Kenneth

taylor
Posts: 564
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: TD-DFT calculations with TDA

Post by taylor » 10 Aug 2016, 09:12

Can I add my usual comment here? (Look for my postings: I am not prepared to keep re-posting!) But of your 20 requested roots, if you are very lucky the lowest four or five may have some meaning. The rest will be garbage. It is just fantasyland to think that we can get a meaningful description of twenty roots at this level of calculation.

Best regards
Pete

janus
Posts: 82
Joined: 27 Aug 2013, 22:05
First name(s): Janus
Middle name(s): Juul
Last name(s): Eriksen
Affiliation: Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz
Country: Germany

Re: TD-DFT calculations with TDA

Post by janus » 10 Aug 2016, 11:31

Try to move the .TDA keyword down into the *LINEAR section (where it's meant to go).

taylor
Posts: 564
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: TD-DFT calculations with TDA

Post by taylor » 10 Aug 2016, 12:19

Very good suggestion to make the calculation run, but three-quarters of the results will still be garbage...!

Best regards
Pete

janus
Posts: 82
Joined: 27 Aug 2013, 22:05
First name(s): Janus
Middle name(s): Juul
Last name(s): Eriksen
Affiliation: Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz
Country: Germany

Re: TD-DFT calculations with TDA

Post by janus » 12 Aug 2016, 13:19

Not my problem ;)

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