Dalton forum

We are trying to compile the new version.

I have run a huge number of calculations (each job takes a lot of computer time) with the 2013 version and if the bug does not effect my MO I will not run all the jobs again and fill up the queue for all the other users.

Super, thank you for the help.
I can definitely figure out which orbital number that should be my HOMO, since I know the number of electrons.

Dalton version 13.

If so, thus the bug effect the results that I get with visualizing MO with molden?

Hi at I have generated the molden.inp file for visualizing the orbitals in molden. However, when I open the molden.inp file (it is 2.8MB so I cannot attached it) it states that the occupation number is zero for all orbitals, which is strange since the job has succeed and has no error messages. And w...

Thank you for the many good suggestions. I am trying to do all the corrections and hopefully I will have my jobs done soon
Once again, thank you for your time and help.

and here is my error message.

It should be noted that it is printed as 'filename'.err and not as a .out as attached - I was just not allowed to upload it with is orginal name: diethenyl_small.rot-3502522.err .

I am sorry that I did not get that I should upload - I am new in here and did not see that it was a possibility. It is attached now. This, diethenyl_small.rot.out , is my output for my jobs which does not give me my tar.gz or molden.inp. I cannot figure out to upload two files so I will upload the f...

Kenneth: I can give you the start and end of my output file (it is to long to be here): .... ALL the standard of who made Dalton ...... .... Date and time (Linux) : Thu May 5 21:15:50 2016 Host name : node043.cluster * Work memory size : 512000000 = 3.815 gigabytes. * Directories for basis set searc...

Thanks for the replies. Pete: Yes, I want to create a file called 'something-or-other.out' (my output file from my job) in a directory called "polar" underneath whatever directory I am trying to run my job from. And it is working fin - The problem is that Dalton is not printing the tar.gz file for m...

I am not sure I understand you. It is not a toplevel directory. Polar is just a directory I have in the same level where my input files is - thus it is just a folder collecting all my output files so they are separately collected from my inputfiles (and my .out files come without problems into this ...

Hi I am having the same problem as last time, since I cannot get my tar.gz file (or molden.inp by -get). But my jobs run without any problems and I get the .out file. I am writing the following: /kemi/stine/Dalton2013/DALTON-2013.0-Source/build/dalton -t /scratch/\$SLURM_JOB_ID -N 8 -M 4000 -get mol...