Search found 66 matches

by arnfinn
12 Aug 2016, 20:48
Forum: Running Dalton
Topic: Novice user, trying to optimise + analyse structure.
Replies: 4
Views: 4818

Re: Novice user, trying to optimise + analyse structure.

If you compile lsdalton with MPI and then run each test on one core, then several test cases will fail because they have to be run with multiple cores. That might be the reason for the failing lsdalton test cases. I think you can export DALTON_NUM_MPI_PROCS=4 before you run the test cases to run eac...
by arnfinn
24 May 2016, 09:57
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 25666

Re: Problems with DALTON installation...

Unfortunately, we have not tested (AFAIK) if Dalton 2016 can be compiled with pgi. I think it was possible with some earlier versions, and might be (and should be) possible again in the future, but at the moment I do not think it will work. Can you try with gfortran instead?
by arnfinn
13 May 2016, 16:06
Forum: General discussions
Topic: Is there something wrong with the molden.inp
Replies: 6
Views: 5803

Re: Is there something wrong with the molden.inp

No, I do not think so. If I remember correctly, the only error was that all the occupation numbers were set to zero. I am no expert in molden, so not sure if this occupation number is used for other things than finding the HOMO, LUMO etc...
by arnfinn
13 May 2016, 15:42
Forum: General discussions
Topic: Is there something wrong with the molden.inp
Replies: 6
Views: 5803

Re: Is there something wrong with the molden.inp

Which version of dalton are you using? The reason I am asking is that this was a bug (all occupations were set to zero) in some versions of dalton (I do not remember which one), and it has now been fixed (AFAIK).
by arnfinn
04 Mar 2016, 11:55
Forum: Running Dalton
Topic: two-photon:the TPA cross section
Replies: 17
Views: 19699

Re: two-photon:the TPA cross section

In my personal au2GM script I use the following: bohr=5.291772108e-9 # cm alpha=0.007297352568 # - c=2.99792458e10 # cm/s eV2au=0.03674932379 # au/eV pi=math.pi # - # or with scipy.constants: #from scipy.constants import * #bohr=1e2*physical_constants['Bohr radius'][0] #eV2au=physical_constants['ele...
by arnfinn
28 Feb 2016, 22:09
Forum: Running Dalton
Topic: two-photon:the TPA cross section
Replies: 17
Views: 19699

Re: two-photon:the TPA cross section

The pre-factor has been corrected "recently" (some years ago), and there was a factor (1/2)^2 missing (corrected in the computed TPA cross section, but probably not in the equation printed in the output). The FWHM is set to 0.1 eV, and cm is used instead of m (so you end up with the units cm^4 · s ·...
by arnfinn
25 Feb 2016, 09:11
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 10563

Re: Exit code 2 (bad value during floating point read)

Please attach your output file (and maybe also your stdout and stderr) to your post. Makes it much easier to help you.
by arnfinn
23 Feb 2016, 15:24
Forum: Running Dalton
Topic: Cavity generation problem with symmetry in PCM
Replies: 12
Views: 7541

Re: Cavity generation problem with symmetry in PCM

It seems like I was wrong (not very uncommon:)). You can take a look at the test case "pcm_neq_exc_sym" to see how to specify the spheres with symmetry (the molecule input format is a little bit old fashion, but I guess you will understand it anyway). In short, you have to specify spheres also for t...
by arnfinn
23 Feb 2016, 12:55
Forum: Running Dalton
Topic: Cavity generation problem with symmetry in PCM
Replies: 12
Views: 7541

Re: Cavity generation problem with symmetry in PCM

When you specify the symmetry in the mol-file like you do here, Dalton will make a rotation about the z-axis and "create" new atoms. You end up with 40 carbons, for instance. Is that what you want? If you know the symmetry beforehand, you have to remove the "obsolete" atoms, which will be created af...
by arnfinn
22 Jan 2016, 15:35
Forum: Installing Dalton
Topic: 'make test' fails on 'rsp_esr2'
Replies: 1
Views: 4942

Re: 'make test' fails on 'rsp_esr2'

rsp_esr2 is also failing with Intel 15.0.3, but not with other compilers (gcc or older intel compilers). See here: https://testboard.org/cdash/testSummary ... 2016-01-22

As far as I remember, we have not looked at it yet.
by arnfinn
05 Jan 2016, 15:22
Forum: Installing Dalton
Topic: DALTON 2016 on x86_64
Replies: 6
Views: 9979

Re: DALTON 2016 on x86_64

Thank you very much for letting us know! Concerning DALTON: AFAIK, there are several (CC) tests that fails when compiled with Intel 14.0.2. This is the newest Intel compiler I have access to, so I am not sure if it works with newer 14.0.X compilers (or 15.0.X compilers). Update: It seems like one DA...
by arnfinn
02 Dec 2015, 12:25
Forum: General discussions
Topic: visualization software
Replies: 11
Views: 18182

Re: visualization software

saisudhakar wrote:Molden will work only on Linux ? or on Windows also?
This is the Dalton forum; not a Molden forum. Maybe you can find something on this page: http://www.cmbi.ru.nl/molden/
by arnfinn
01 Oct 2015, 20:48
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 41299

Re: Windows 10

From what you said, I realized that no one tested Dalton under the current operating system (Windows 10). In such case it makes а sense to change the declaration. We have not tested it on every flavor of Linux either, and I am not sure we have tested it on OSX 10.11 yet. Do you want us to change th...
by arnfinn
01 Oct 2015, 14:23
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 41299

Re: Windows 10

If someone with windows 10 running dalton (which I guess is not many, at least not among the developers) wants to reproduce your error, they need much more information (for instance output files). Otherwise you will not get much help I am afraid. I have never used Cygwin myself, but I am pretty sure...
by arnfinn
19 Sep 2015, 21:24
Forum: Running Dalton
Topic: NOT Enough Core Space
Replies: 2
Views: 4104

Re: NOT Enough Core Space

You might try to run with .DIRECT, as written in the output:

Code: Select all

Reason: SIRFCK2: nonzero HFXMU requires .DIRECT calculation.
Thus, the first three lines in your dal-file should be:

Code: Select all

**DALTON INPUT                                    
.RUN RESPONSE
.DIRECT
by arnfinn
08 Sep 2015, 14:07
Forum: Running Dalton
Topic: How to run beta calculation for ionic species
Replies: 6
Views: 6990

Re: How to run beta calculation for ionic species

By the way, in all calculations you have to run with "Charge=7" for the Nitrogen! Otherwise, Dalton will treat it as Carbon. I am no chemist, so did not notice the mistake:)
by arnfinn
08 Sep 2015, 14:03
Forum: Running Dalton
Topic: How to run beta calculation for ionic species
Replies: 6
Views: 6990

Re: How to run beta calculation for ionic species

Your welcome:) I am not sure I understood your last question, but I will try to answer it anyway. The charge you specify in line 5 is the total charge of your system. Thus, if you system consist of one molecule with a positive charge and one molecule with a negative charge, the total charge is zero....
by arnfinn
08 Sep 2015, 13:53
Forum: Running Dalton
Topic: How to run beta calculation for ionic species
Replies: 6
Views: 6990

Re: How to run beta calculation for ionic species

add Charge=1 to this line:

Code: Select all

Atomtypes=2 Angstrom Nosymmetry Charge=1
by arnfinn
03 Jun 2015, 11:21
Forum: Running Dalton
Topic: Optical rotation - what do I do wrong?
Replies: 2
Views: 3713

Re: Optical rotation - what do I do wrong?

Please try "**END OF" instead of "*END".
by arnfinn
06 May 2015, 11:13
Forum: Running Dalton
Topic: Double residues for specific states?
Replies: 2
Views: 2906

Re: Double residues for specific states?

I am not directly answering your question, but have you tried without these inputs?

Code: Select all

*ORBITAL INPUT
.AO DELETE
1.0d-44
.CMOMAX
100000000000000
by arnfinn
05 Mar 2015, 11:40
Forum: Running Dalton
Topic: BASPRO error
Replies: 13
Views: 9395

Re: BASPRO error

What is the maximum value of mxshell number? İs there any limitation? I would be veyr appreciate if somebody would answer. As far as I know there is no limitation per se , but the static memory allocated by the dalton executable might increase significantly. Normally it is around 160 MB. If I incre...
by arnfinn
25 Jan 2015, 12:27
Forum: Running Dalton
Topic: A VERY POOR TESSELATION HAS BEEN CHOSEN
Replies: 2
Views: 3943

Re: A VERY POOR TESSELATION HAS BEEN CHOSEN

These warnings have (most probably) nothing to do with the error message, but are very common if the system gets a little larger than H 2 . You can look at the cavity by open the gv.off file (which you will find in the tar.gz file or in the scratch directory) with geomview. I have attached a screen ...
by arnfinn
12 Jan 2015, 23:11
Forum: Running Dalton
Topic: Chemical Shift Calculations with Charge Embedding
Replies: 2
Views: 3382

Re: Chemical Shift Calculations with Charge Embedding

Can you provide us with a Dalton output example?
by arnfinn
07 Jan 2015, 15:28
Forum: Running Dalton
Topic: Response vector not found on file RSPVEC - SOCs calculations
Replies: 33
Views: 24444

Re: Response vector not found on file RSPVEC - SOCs calculat

escudero wrote:Please keep me updated about this issue.
I got the same error...