Dalton forum

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...

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?

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...

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).

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...

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 ·...

Please attach your output file (and maybe also your stdout and stderr) to your post. Makes it much easier to help you.

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...

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...

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.

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...

Take a look at this post:
http://daltonprogram.org/forum/viewtopi ... 2053#p2053

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/

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...

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...

You might try to run with .DIRECT, as written in the output: Thus, the first three lines in your dal-file should be:

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:)

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....

add Charge=1 to this line:

Please try "**END OF" instead of "*END".

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

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...

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 ...

Can you provide us with a Dalton output example?

escudero wrote:Please keep me updated about this issue.

I got the same error...