Search found 36 matches

by Joanna
12 Aug 2015, 10:27
Forum: Running Dalton
Topic: How to modify the Max iteration steps
Replies: 4
Views: 5134

Re: How to modify the Max iteration steps

Have you tried to check in the Dalton manual?

All the best,
Joanna
by Joanna
17 Jul 2015, 07:09
Forum: Running Dalton
Topic: Questions about ECD calculation
Replies: 6
Views: 7515

Re: Questions about ECD calculation

Please, attach your outputs, so we know which method are you using.
by Joanna
09 Jul 2015, 17:02
Forum: Feature suggestions
Topic: Proper printing of two-photon tensors
Replies: 8
Views: 10137

Re: Proper printing of two-photon tensors

Peter, I am not arguing with you, I see your point. Yes, printing is not a new feature.
But I still am curious what is the right place a user should do it?
Or e.g. ask for more timing printouts (or how to insert them) or comment about the extensive amount of memory statistics in the output.
by Joanna
09 Jul 2015, 16:44
Forum: Feature suggestions
Topic: Proper printing of two-photon tensors
Replies: 8
Views: 10137

Re: Proper printing of two-photon tensors

On the other hand, which place is actually appropriate for a user to comment on an output (or input) structure? "Running Dalton", "General discussions"?
I often hear that some parts of output are not very user-friendly or difficult to read and now I will immediately give the link to the proper place!
by Joanna
04 May 2015, 16:16
Forum: Running Dalton
Topic: Fluorescence Rate
Replies: 5
Views: 4583

Re: Fluorescence Rate

by Joanna
29 Apr 2015, 13:29
Forum: Installing Dalton
Topic: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one node
Replies: 11
Views: 14484

Re: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one n

Do you specify and export DALTON_TMPDIR?
This should help.
by Joanna
23 Apr 2015, 10:57
Forum: General discussions
Topic: Performance: MPI (OpenMPI) vs. threaded (OpenMP)
Replies: 9
Views: 13751

Re: Performance: MPI (OpenMPI) vs. threaded (OpenMP)

The coupled cluster code is serial, so I would not expect any speed up in real time (in any near-by future).
by Joanna
22 Apr 2015, 13:56
Forum: Installing Dalton
Topic: Dalton with OpenMPI, GCC, ACML - testing fails.
Replies: 18
Views: 19685

Re: Dalton with OpenMPI, GCC, ACML - testing fails.

You can try running dalton with a -noappend flag. Maybe you have some problems with sharing memory?
Are you able to log in or a node and actually see number of process running?
by Joanna
11 Mar 2015, 17:10
Forum: Running Dalton
Topic: Dimension of reduced space
Replies: 4
Views: 4284

Re: Dimension of reduced space

Reduced space is increased in each iteration. The maximal number of vectors added to the reduce space in each iteration is equal to the number of frequencies/excitation energies you request in your calculation. It is, however, rarely the case that all the vectors would be added. More spectra you try...
by Joanna
05 Mar 2015, 11:32
Forum: Running Dalton
Topic: BASPRO error
Replies: 13
Views: 9395

Re: BASPRO error

ismailcakmak wrote:Thank you ery much for the message. But I have asked maximum value of the MXSHELL.
And you will find this value at the given location.
You can also increase it there, if necessary.
You must, however, recompile the code after changing it.
by Joanna
05 Mar 2015, 10:00
Forum: Running Dalton
Topic: BASPRO error
Replies: 13
Views: 9395

Re: BASPRO error

ismailcakmak wrote:What is the maximum value of mxshell number? İs there any limitation?

I would be veyr appreciate if somebody would answer.
mxshell parameter is specified in
DALTON/include/maxorb.F
You can change it there and recompile the code.
by Joanna
27 Feb 2015, 10:50
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

Just for the record: increasing .MAXRED which in DALTON Response is .MAXRM under *RESPONSE is increasing the maximum size of the reduced space in which the response equation is solved (it is possible that it is smart enough to increase the maximum number of iterations as well, but I do not think so)...
by Joanna
27 Feb 2015, 10:05
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

It is actually .MAX IT, under *CUBIC, as stated very well in the Manual, section 30.1.7, p. 367
by Joanna
21 Jan 2015, 12:35
Forum: Running Dalton
Topic: Excitation energy too low in TDDFT calculation
Replies: 8
Views: 5687

Re: Excitation energy too low in TDDFT calculation

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-B3LYP because, as we know, it is a long-range corrected functional and is quite successful in simulating the charge-tranfer excitations. Can you suggest which Den...
by Joanna
17 Nov 2014, 09:56
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 8354

Re: CC C6 (vdW) coefficients

Dear Yixin,

what you are asking for is available 'explicitly' at HF, DFT and MCSCF level of theory.
More details you can find in the manual, chapter about **RESPONSE, section *ABSORP

All the best,
Joanna
by Joanna
07 Nov 2014, 17:01
Forum: Running Dalton
Topic: *** WARNING : REQUESTED 20 SOLUTION VECTORS NOT CONVERGED
Replies: 1
Views: 2607

Re: *** WARNING : REQUESTED 20 SOLUTION VECTORS NOT CONVERG

**RESPONSE
.MAXRM
1000

Where 1000 will be the new size of the reduced space.

All the best,
Joanna
by Joanna
07 Nov 2014, 09:54
Forum: Running Dalton
Topic: Reason: increase maxorbs in symtrafo
Replies: 2
Views: 3058

Re: Reason: increase maxorbs in symtrafo

maxorbs is set to 700 in the beginning of symtrafo subroutine in
DALTON/amfi/symtra.F
You can change it there and recompile.

All the best,
Joanna
by Joanna
04 Nov 2014, 19:53
Forum: Running Dalton
Topic: CCSD error in response calculation
Replies: 5
Views: 6193

Re: CCSD error in response calculation

Then maybe a suggestion of recompiling with --int64 with in an if statement. As a user, I would never figure out what does FILE, LUNIT, IADR and LEN stand for. Especially that a general user does not know what the PUTWA2 routine actually does. I, myself, run to this error few years ago and did not g...
by Joanna
04 Nov 2014, 19:45
Forum: Running Dalton
Topic: imaginary part of second-order hyperpolarizability
Replies: 1
Views: 3036

Re: imaginary part of second-order hyperpolarizability

We are currently working on it.
I will let you know when it is available.

All the best.
Joanna
by Joanna
04 Nov 2014, 15:32
Forum: Running Dalton
Topic: CCSD error in response calculation
Replies: 5
Views: 6193

Re: CCSD error in response calculation

Couldn't it actually print some error a user can understand and knows how to proceed?
by Joanna
25 Sep 2014, 06:37
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

Re: No value of beta (zzz)

However, keep in mind that this value might be un-physical.
by Joanna
04 Aug 2014, 17:57
Forum: Installing Dalton
Topic: Dalton 2013 on Powerlinux
Replies: 7
Views: 13569

Re: Dalton 2013 on Powerlinux

Dear Reeta Felscia,

you can find a very detailed explanation here: http://daltonprogram.org/installation/2013/index.html
by Joanna
15 Jul 2014, 17:29
Forum: Running Dalton
Topic: Number of new trial vectors exceeds MAXNVE = 200
Replies: 2
Views: 3339

Re: Number of new trial vectors exceeds MAXNVE = 200

What calculation are you running?
In principle, you could just recompile with a higher MAXNVE parameter, but this calculation would most probably crash later with another problem.
by Joanna
09 Jul 2014, 16:50
Forum: Running Dalton
Topic: Imaginary frequency-dependent polarizability
Replies: 6
Views: 6971

Re: Imaginary frequency-dependent polarizability

Dear Yulia, first of all, the manual is apparently misleading, which I am to blame and it will be fixed in the new release. The keyword '.IMAG F' works only with the new solver that is not currently implemented at the MCSCF level of theory (work in progress). At the current state you would run it li...
by Joanna
27 Mar 2014, 10:01
Forum: Running Dalton
Topic: To Check output file during calculation
Replies: 3
Views: 3510

Re: To Check output file during calculation

you can also check DALTON.OUT file in the directory you are using as scratch in your calculation.