Search found 26 matches

by ankit7540
30 Nov 2017, 03:56
Forum: Running Dalton
Topic: Tested DFT functionals for linear, quadratic and cubic response in DALTON2016
Replies: 0
Views: 3946

Tested DFT functionals for linear, quadratic and cubic response in DALTON2016

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...
by ankit7540
26 Nov 2017, 06:19
Forum: Running Dalton
Topic: Optimization followed by vibrational analysis (numerical) with CCSD
Replies: 4
Views: 3168

Re: Optimization followed by vibrational analysis (numerical) with CCSD

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
by ankit7540
22 Nov 2017, 13:16
Forum: Running Dalton
Topic: Optimization followed by vibrational analysis (numerical) with CCSD
Replies: 4
Views: 3168

Re: Optimization followed by vibrational analysis (numerical) with CCSD

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).
ccsd_freq_water_singleOpt_DZ.out
Frequency analysis only with **PROPERTIES and .VIBANA
(63.5 KiB) Downloaded 224 times
by ankit7540
18 Nov 2017, 06:56
Forum: Running Dalton
Topic: Optimization followed by vibrational analysis (numerical) with CCSD
Replies: 4
Views: 3168

Optimization followed by vibrational analysis (numerical) with CCSD

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, ...
by ankit7540
01 Jul 2017, 06:55
Forum: Running Dalton
Topic: Negative polarizability for H2 at larger r ( freq. dependent )
Replies: 2
Views: 2687

Re: Negative polarizability for H2 at larger r ( freq. dependent )

Dear Kenneth Ruud,
Thank you very much for the manuscript.
by ankit7540
28 Jun 2017, 03:56
Forum: Running Dalton
Topic: Negative polarizability for H2 at larger r ( freq. dependent )
Replies: 2
Views: 2687

Negative polarizability for H2 at larger r ( freq. dependent )

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...
by ankit7540
10 Jun 2017, 14:36
Forum: Installing Dalton
Topic: DALTON setup script fails to run with Python 3
Replies: 0
Views: 4217

DALTON setup script fails to run with Python 3

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...
by ankit7540
01 Apr 2017, 08:46
Forum: Running Dalton
Topic: Manually entering basis for dummy/ghost atom
Replies: 1
Views: 2370

Manually entering basis for dummy/ghost atom

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...
by ankit7540
20 Dec 2016, 09:30
Forum: Running Dalton
Topic: Error running DFT : Segmentation fault
Replies: 4
Views: 4313

Re: Error running DFT : Segmentation fault

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.)
by ankit7540
20 Dec 2016, 07:47
Forum: Running Dalton
Topic: Error running DFT : Segmentation fault
Replies: 4
Views: 4313

Error running DFT : Segmentation fault

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 ...
by ankit7540
20 Dec 2016, 07:38
Forum: Running Dalton
Topic: Error:(GPOPEN) TRYING TO OPEN A NON-EXISTING FILE AS OLD
Replies: 2
Views: 3034

Re: Error:(GPOPEN) TRYING TO OPEN A NON-EXISTING FILE AS OLD

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.
by ankit7540
19 Dec 2016, 09:20
Forum: Running Dalton
Topic: Error:(GPOPEN) TRYING TO OPEN A NON-EXISTING FILE AS OLD
Replies: 2
Views: 3034

Error:(GPOPEN) TRYING TO OPEN A NON-EXISTING FILE AS OLD

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...
by ankit7540
16 Dec 2016, 03:45
Forum: Running Dalton
Topic: MEMCHK ERROR, not a valid memget id in work
Replies: 4
Views: 6937

Re: MEMCHK ERROR, not a valid memget id in work

I am sorry. I did not know about these settings for private messages. I have turned on PMs.
by ankit7540
12 Dec 2016, 13:43
Forum: General discussions
Topic: About hessian matrix printed out by .HESPUN
Replies: 2
Views: 5270

Re: About hessian matrix printed out by .HESPUN

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.
by ankit7540
12 Dec 2016, 13:03
Forum: General discussions
Topic: About hessian matrix printed out by .HESPUN
Replies: 2
Views: 5270

About hessian matrix printed out by .HESPUN

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...
by ankit7540
11 Dec 2016, 17:25
Forum: Running Dalton
Topic: MEMCHK ERROR, not a valid memget id in work
Replies: 4
Views: 6937

Re: MEMCHK ERROR, not a valid memget id in work

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

Thank you.
by ankit7540
09 Dec 2016, 05:57
Forum: Running Dalton
Topic: MEMCHK ERROR, not a valid memget id in work
Replies: 4
Views: 6937

MEMCHK ERROR, not a valid memget id in work

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 ...
by ankit7540
15 May 2016, 15:26
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 8965

Re: DALTON with OpenACC directive

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...
by ankit7540
15 May 2016, 15:13
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 8965

Re: DALTON with OpenACC directive

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
by ankit7540
14 May 2016, 13:08
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 8965

DALTON with OpenACC directive

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...
by ankit7540
09 Nov 2015, 11:43
Forum: Running Dalton
Topic: Error runing RESPONSE program : SIRIFC issue
Replies: 1
Views: 3799

Re: Error runing RESPONSE program : SIRIFC issue

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...
by ankit7540
06 Nov 2015, 14:28
Forum: Running Dalton
Topic: Error runing RESPONSE program : SIRIFC issue
Replies: 1
Views: 3799

Error runing RESPONSE program : SIRIFC issue

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...
by ankit7540
31 Oct 2015, 08:15
Forum: General discussions
Topic: Polarizability anisotropy derivatives
Replies: 2
Views: 5918

Re: Polarizability anisotropy derivatives

Thank you very much for the suggestions.
And I will take care while posting in the future. :-)
by ankit7540
29 Oct 2015, 09:17
Forum: General discussions
Topic: Check running status or run queue
Replies: 6
Views: 7434

Re: Check running status or run queue

Dear Mr. Lyzaho and Mr Taylor, Thank you very much for your quick response. Sorry for my late reply. I use DALTON on my lab workstations (2 in number) and I do not use any queueing application. i just give the ( ./dalton --- ) command either by ssh (putty) or personally. Then I leave. I want to chec...
by ankit7540
28 Oct 2015, 06:15
Forum: General discussions
Topic: Check running status or run queue
Replies: 6
Views: 7434

Check running status or run queue

Hi all,
Is it possible to check the running status of calculation jobs submitted (like whether they are stopped or still running ) and check job queue by some script etc.. ?
(new to Dalton )
Ankit