Search found 18 matches

by mehboob.cu
29 Dec 2015, 11:27
Forum: General discussions
Topic: Response theory using PEQM
Replies: 4
Views: 9997

Re: Response theory using PEQM

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
by mehboob.cu
27 Dec 2015, 23:34
Forum: General discussions
Topic: Response theory using PEQM
Replies: 4
Views: 9997

Re: Response theory using PEQM

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
by mehboob.cu
27 Dec 2015, 11:25
Forum: General discussions
Topic: Response theory using PEQM
Replies: 4
Views: 9997

Response theory using PEQM

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 ...
by mehboob.cu
28 Jan 2015, 13:11
Forum: Running Dalton
Topic: Excitation energy calculated depends on .NCCEXC option
Replies: 1
Views: 3624

Excitation energy calculated depends on .NCCEXC option

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...
by mehboob.cu
28 Jan 2015, 10:37
Forum: Running Dalton
Topic: TPA and excited-excited state transition dipole moment by CC
Replies: 2
Views: 4934

Re: TPA and excited-excited state transition dipole moment b

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

Regards,
Mehboob
by mehboob.cu
28 Jan 2015, 00:03
Forum: Running Dalton
Topic: TPA and excited-excited state transition dipole moment by CC
Replies: 2
Views: 4934

TPA and excited-excited state transition dipole moment by CC

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 ...
by mehboob.cu
22 Jan 2015, 10:53
Forum: Running Dalton
Topic: Excitation energy too low in TDDFT calculation
Replies: 8
Views: 8453

Re: Excitation energy too low in TDDFT calculation

Dear Prof. Taylor,

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

With Best Regards,
Mehboob
by mehboob.cu
22 Jan 2015, 09:24
Forum: Running Dalton
Topic: Excitation energy too low in TDDFT calculation
Replies: 8
Views: 8453

Re: Excitation energy too low in TDDFT calculation

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...
by mehboob.cu
21 Jan 2015, 12:11
Forum: Running Dalton
Topic: Excitation energy too low in TDDFT calculation
Replies: 8
Views: 8453

Re: Excitation energy too low in TDDFT calculation

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...
by mehboob.cu
20 Jan 2015, 12:25
Forum: Running Dalton
Topic: Excitation energy too low in TDDFT calculation
Replies: 8
Views: 8453

Excitation energy too low in TDDFT calculation

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
by mehboob.cu
24 Oct 2014, 11:21
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 16017

Re: Orbital analysis in TPA

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...
by mehboob.cu
24 Oct 2014, 09:58
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 16017

Re: Orbital analysis in TPA

Hi Zeljka, Just before the ******************************************************************* ************ FINAL RESULTS FROM TWO-PHOTON CALCULATION ************ ******************************************************************* there are information about orbital transitions...That is perhaps, wh...
by mehboob.cu
23 Sep 2014, 15:56
Forum: Running Dalton
Topic: Transition dipole moment
Replies: 2
Views: 4909

Re: Transition dipole moment

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...
by mehboob.cu
09 Jul 2014, 09:39
Forum: Running Dalton
Topic: queuing calculations
Replies: 5
Views: 5895

Re: queuing calculations

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
by mehboob.cu
09 Jul 2014, 08:59
Forum: Running Dalton
Topic: queuing calculations
Replies: 5
Views: 5895

Re: queuing calculations

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
by mehboob.cu
17 Jun 2014, 11:09
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 24706

Re: error when run two photon absorption calculate

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....
by mehboob.cu
23 May 2014, 09:28
Forum: Running Dalton
Topic: calculation of diagonal Born-Oppenheimer correction term
Replies: 0
Views: 5907

calculation of diagonal Born-Oppenheimer correction term

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