Hi,
I calculated ADC(2) excitation using Turbomole 7.2 and 7.3 and needed to visualize difference densities between excited and ground states. I confused by some inconsistency between my results and the recommendation of the Turbomole manual.
I used control with a "min setting"
$excitations
irrep=a nexc=12
spectrum states=all operators=diplen,qudlen
but didn't receive the needed files.
1. Which minimum set of keywords should I add to control for getting files like
cc1td-<type>-<mult><irrep>-<number> ?
They should be something like
cc1td-cc2-gs-1a1-001
cc1td-adc2-xs-1a1-00*, where *=1,2,3,...
as it's described in "Default density analysis and visualization" for the canonical SCF orbitals.
if I want EDD for second singlet but I don't see such files to continue with
$anadens
calc my_favourite_diffden from
1d0 cc1td-adc2-xs-1a1-002
-1d0 cc1td-cc2-gs-1a1-001
$pointval
2. I tried to apply a recommendation from your forum that is a "max setting" for me
$excitations
irrep=a multiplicity=1 nexc=8 npre=8 nstart=8
spectrum states=all operators=diplen,qudlen
exprop states=all operators=diplen,qudlen
xgrad states=(a 1-3)
$response
semicano
fop relaxed operators=diplen,qudlen
This calculation was more than twice longer in comparing with the min setting but returned me several interesting files
cc2-gsdn-1a-000-total.cao and 3 files of
cc2-xsdn-1a-00*-total.cao, where *=1,2,3 that corresponds to number from xgrad states=(a 1-3)
The job run CC2 instead of I required ADC(2) that is strange
$ricc2
adc(2)
Nevertheless, I used these files to try EDD according to the $anadens described above.
The results were similar "Difference densities based on natural transition orbitals"
I could obtain such difference because CCRE0-1--1---* are created even with the min setting.
3. Just an extra question is for my common knowledge. Could you explain me the meanings of the following files:
adcp2-tm0f-1a-00* which appeared with my 1st min setting and even I tried to use them for EDD and obtained quite reasonable pictures;
cc2-tmf0-1a-00* which appeared with the max setting and has the main difference of tmf0 vs tm0f. {I required adc(2) but have got cc2}
cc2-xs1d-ur-1a-00* which also appeared with the max setting. {the same calculation where I required adc(2) but have got cc2.}
4. The last note is about MOs. There is an inconsistency between the required numbering of states and returned data.
For instance, $pointval mo 33,34 could return 33a and 35a, though, as I checked, these 33a and 35a correspond to these numbers.
I apology for long detailed questions but I should describe all my attempt to present the most clear picture.
Thank you for any incoming answer.