Dalton forum

Dear Prof. Jensen,
Thank you for the reply.
If I understand correctly, I should now include 3s, 3p and possibly 3d orbitals, in the active space for the CI calculation. I guess that should improve the polarizability for CI method.

Hello, I am trying to obtain ground state properties for O2, starting with mcscf (CAS 12) and possibly moving to CI. In this regard, it seems that the wavefunction part of the calculation runs fine, but problems occur for RESPONSE module for CI. ( for mcscf, RESPONSE runs ok and the values of polari...

Hello all, This is a follow up question to this previous question asked in 2013 ( http://forum.daltonprogram.org/viewtopic.php?f=9&t=253&p=1667&hilit=functional+not+fully+implemented%2Ftested+for+QR#p1667 ) For DALTON 2016, which of the DFT functionals are tested for linear, quadratic and cubic resp...

Hello,
You are correct. I confirmed that the program does the vibrational analysis using HF and not the CC wavefunctions. Thanks for the clarification.

Ankit

Hello,
With the **PROPERTIES keyword the .VIBANA analysis works fine as shown in the attached output file ( and the program gave me the hessian as I asked for).

Hello all, I can easily run independent optimization and vibrational analysis (using numerical derivatives) using CCSD using two separate calculations. However, I wonder if it is possible to combine these. Hence, first run optimization, and if the optimization succeeds then do vibrational analysis, ...

Dear Kenneth Ruud,
Thank you very much for the manuscript.

Dear all, Hello. I ran calculation on H2 for frequency dependent polarizability at lower wavelengths ( 120 nm to 151 nm; 0.3796 to 0.3000 hartree). However as we go to larger inter-nuclear distance the alpha_{zz} is reported to be -ve. However this does not happen for smaller r, and larger wavelengt...

Dear developers, I tried to install DALTON on a new system and could not run the setup script. It gave error as following File "./setup", line 364 os.makedirs(build_path, 0755) ^ SyntaxError: invalid token Since my system runs Python3 and I was able to understand this error, I changed to Python 2 an...

Dear all, I am trying to understand how to use dummy atom in DALTON calculation and to have an example I try H2. I want to introduce the dummy atom at half bond length(here the center of mass) for H2. Issue is that my attempts to make DALTON to read the entered basis sets fail. I think I am making a...

Thank you for your replies.
I shall then, not try vibrational analysis with DFT for open-shell systems.

(I did not include .PARALLEL since the manual for 2016version says this directive is not needed and parallel modules will automatically run in parallel if possible.)

Hello all, While running a single point vibrational analysis for the program exits (with error code 174 ) giving the following message: forrtl: severe (174): SIGSEGV, segmentation fault occurred My question. What possible went wrong and how to prevent this ( this looks different from other cases of ...

Thank you for your reply.
It was my mistake to include that. I ran the same job after removing the '.MOSTART' lines and the calculation happens to give a segmentation error.

forrtl: severe (174): SIGSEGV, segmentation fault occurred

I will make a new post for this situation.

Hello all, While running vibrational analysis I received the following error : --> ERROR (GPOPEN) TRYING TO OPEN A NON-EXISTING OLD FILE --> A FILE HAS BEEN SPECIFIED TO BE OLD, --> BUT THE FILE DOES NOT EXIST but my calculation is a single point vibrational analysis. Hence I give all information re...

I am sorry. I did not know about these settings for private messages. I have turned on PMs.

Thank you for your answer.
As mentioned by you the last block is in fact the optimized (final) geometry of the molecule. I checked it with the output.

Hello all, This question is related to learning with DALTON. By using .HESPUN directive under *VIBANA the molecular hessian is given in the DALTON.HES file. Upon analyzing it I see 3N blocks of numbers with each block having 3N numbers. So this is the (3N x 3N) hessian matrix. I also see another blo...

Dear Sir,
I have modified as mentioned above and it works.

Thank you.

Hello all, While running a geometry optimization using the DFT (PBE0 functional) for a cluster of water molecules the optimization stops soon after with the error as MEMCHK ERROR, not a valid memget id in work(kalloc-1) The output file is attached with this post. I do not know how to deal with this ...

To Mr. Bast and Prof. Taylor, Thank you for your kind reply. I have a question. In case I do some valid addition to code, and if proper compiler (supporting OpenACC ) is installed, then would it work. Or simply the directive will be neglected ?? Some information: When I tried -openacc directive, I w...

To Prof. Taylor,
I am sorry, but I did not ask anything about N2. I think your second post here is meant for some other post.

Ankit

Hi all, Has anybody tried installation of DALTON with OpenACC directive. I tried once but it failed. I removed this directive from the setup line and moved on that time. Since then I have not tried. I would like to ask other users if they have tried installation with OpenACC. If yes how and some det...

Solved by following changes : .MCSCF used in place of .CI other changes; max iteration is now defined. The .dal file looks following and RESPONSE calculation is being done (still running). **DALTON INPUT .RUN PROPERTIES **END OF DALTON INPUT **WAVE FUNCTIONS .HF .MP2 .MCSCF *SCF INPUT .DOUBLY OCCUPI...

Hello All, I am trying to run simple calculation on H 2 . Objective is to find the frequency dependent polarizabilities. I start with HF wavefunction, move to MP2 and then move to CI. SIRIUS module runs. Then RESPONSE program tells an error related to the SIRIUS interface file ( "SIR IPH " label not...

Thank you very much for the suggestions.
And I will take care while posting in the future.