Dalton forum

Hi Magnus,

Thanks a lot for looking into my output file and comments.

Wish you and all the DALTON TEAM a progressive, cheerful and successful New year 2016.

Regards,
Mehboob

Thanks for your reply.

Sorry for not being clear in asking "right or not". By that I mean whether the input files are correct or not. I have attached the output file.

Best regards,
Mehboob

Respected Dalton users, Is it possible to perform linear- and/or quadratic-response theory calculations using QM/MM with polarizable embedding scheme? I tried to run it using some guessed inputs (attached). The calculations finished successfully but I'm not sure whether or not it is correct. Please ...

Respected Dalton Users/Developers, I am trying to use coupled cluster methods for calculating the excitation energies. As a test case I used water molecule and the following dal file. **DALTON INPUT .RUN RESPONSE **INEGRALS .DIPLEN **WAVEFUNCTION .CC *CC INPUT .CC2 .MAXRED 1000 *CCLRSD .DIPOLE *CCEX...

Thank you Radovan. I'll check it just now.

Regards,
Mehboob

Respected Dalton users, I want to calculate the Two-Photon Transition probability as well as the transition dipole moment vectors between excited states using Coupled Cluster method. Although I succeeded in running the calculation and get output file for small molecule. But for larger molecules the ...

Dear Prof. Taylor,

I got the lecture notes of 2003. Thanks for guiding me.

With Best Regards,
Mehboob

Hello Prof. Tylor, You are right, I misinterpreted the responses. I am sorry to both Jonna and Kaushik for this. Later on, I thought that this is not the way I should do science (I was frustrated). Well, thanks for your post. I'll definitely read your other posts. Although I don't know whether or no...

Thanks for the replies.

I get your point that my system may have Multiconfigurational character and is quite obvious. Organometallic compounds usually exhibit mulireference character. MCSCF response theory may be used but it will not be cost-effective for larger molecules, as I have, that's why I used TDDFT. I used CAM-B3L...

Dear Dalton users,

Recently we have performed a response theory calculation on a Ru-Complex and got very low excitation energies for the first two excited states (below 1 eV) using CAMB3LYP/cc-pVDZ level of theory. I want to ask whether these TDDFT results are reliable or not.

Regards,
Mehboob

Yes there is no orbital information there...but in my test run (one root of H2O) I found information like Index(r,s) r s (r s) operator (s r) operator ---------- ----- ----- -------------- -------------- 9 5(1) 6(1) 0.3818865847 -0.0982469697 9 elements with absolute value less than 3.82D-02 not pri...

Hi Zeljka, Just before the ******************************************************************* ************ FINAL RESULTS FROM TWO-PHOTON CALCULATION ************ ******************************************************************* there are information about orbital transitions...That is perhaps, wh...

Hi Željka, It gives the dipole moment difference between the ground and the 1st excited state. In response theory approach the dipole moment of the excited states is calculated with reference to the ground state. So, you can not get the dipole moment of the excited state, rather, you can calculate t...

Same thing -

for dal_input in your_input_file_names_separated_by_space; do

path_to_dalton_executable other_options $dal_file your_mol_file_name

done

If you have same dal file then you can use simple script for this like,

for mol_input in your_input_file_names_separated_by_space; do

path_to_dalton_executable other_options your_dal_file $mol_input

done

Hello everyone, In output file there is a warning related to the tesselation value. ** WARNING ** A VERY POOR TESSELATION HAS BEEN CHOSEN IT IS VALUABLE ALMOST ONLY FOR TESTING That could be the reason for the abnormal termination of your job. Try to use antoher radius of cavity for different atoms....

Dear Dalton users,

Is it possible to calculate the diagonal Born-Oppenheimer Correction in DALTON? Although I could not find anything in the manual but still If it is possible, then kindly suggest me the correct keyword.

With best regards,
Mehboob