Search found 14 matches

by erik
11 Dec 2016, 20:33
Forum: Installing Dalton
Topic: No dalton.x file after compilation without errors
Replies: 5
Views: 7273

Re: No dalton.x file after compilation without errors

For -- Performing Test MPI_F90_I8 - Failed, it looks to me at a first glance as a tst for 64 bit integers.
I assume you don't have (or want) 64 bit integers, and it is most likely also not necessary, so this I think can safely be ignored.

-Erik
by erik
06 May 2016, 19:32
Forum: General discussions
Topic: The tar.gz file is not printed
Replies: 20
Views: 17140

Re: The tar.gz file is not printed

Another thing...
I am not sure that the -get command automatically direct files the same place as the outout, so if you direct the ouput to another folder i would not count on that -get is "aware" of this

with best regards
Erik
by erik
06 May 2016, 19:24
Forum: General discussions
Topic: The tar.gz file is not printed
Replies: 20
Views: 17140

Re: The tar.gz file is not printed

Hi Stine

it could be a simple syntax problem - try to use -get "molden.inp"

best regards
Erik
by erik
04 May 2016, 16:26
Forum: Running Dalton
Topic: How to read CSFs in the output file of CASSCF calculations
Replies: 12
Views: 14844

Re: How to read CSFs in the output file of CASSCF calculatio

Dear Nhan Although this is now getting a bit off the original topic, I can say that we are developing an interface between DMRG and DALTON in our group, and NEVPT2 is also on the list. The interface is working for DMRG. It might be a part of the next release, but this i cannot guarantee. The perturb...
by erik
11 Mar 2016, 09:33
Forum: Running Dalton
Topic: How can I tell what orbitals are involved in a excitation
Replies: 3
Views: 5655

Re: How can I tell what orbitals are involved in a excitatio

Hi, I would suggest to instead of "PROPERTIES" use the RESPONSE module of DALTON (see example input below) For an excitation energy they do the same, but in the RESPONSE module you can set a higher print flag which would give the desired information about the response vectors (i.e. which orbital rot...
by erik
10 Jun 2015, 14:58
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16724

Re: dft convergence problem

Hi Be aware that the NODIIS option as far as i know is not implemented for DFT in DALTON, and this is probably why the calculation does not converge. I would suggest to converge with NODIIS for hartree fock (.HF instead of .DFT) and restart the calculation from the converged HF solution. The restart...
by erik
14 Aug 2014, 09:39
Forum: Running Dalton
Topic: N_SHL exceeds MXTSK
Replies: 5
Views: 6087

Re: N_SHL exceeds MXTSK

Hi, DALTON has a few hard-wired variables, that you sometimes hit when you are running large calculations (which I assume you do here). You can fix this error by going to the file /DALTON/include/incore.h and set MXTSK higher... I cannot tell you what your MXTSK should be as you did not post any out...
by erik
15 Apr 2014, 12:58
Forum: Running Dalton
Topic: DIIS failed to converge for QMMM and QC-SCF is not implement
Replies: 3
Views: 6134

Re: DIIS failed to converge for QMMM and QC-SCF is not imple

Hi Stine As Kenneth suggested, turning of QC could solve you convergence problem, but the fact that you even run into convergence problems, might already indicate that you need a quadratic convergent solver. We implemented this for QM/MM in relation to PE/MCSCF (http://scitation.aip.org/content/aip/...
by erik
10 Mar 2014, 13:48
Forum: Bug reports
Topic: OPTIMIZE of MCSCF crashes for > 255 basis functions
Replies: 7
Views: 17434

Re: OPTIMIZE of MCSCF crashes for > 255 basis functions

Dear Hans Unfortunately, I think you have hid an actual bug. My previous calculations did not invoke MCSCF geometry optimizations , but was only MCSCF response or wave function optimization calculations. Here everything has run fine, also with more than 255 basis functions... However, for the specif...
by erik
07 Mar 2014, 09:04
Forum: Bug reports
Topic: OPTIMIZE of MCSCF crashes for > 255 basis functions
Replies: 7
Views: 17434

Re: OPTIMIZE of MCSCF crashes for > 255 basis functions

Dear Hans What was your setup command? (you can see this in your "build" directory in the file "setup_command") I don't know which compilers you are pointing to at your system but I have run such calculations (above 255 basis functions) daily using 32-bit intel (ifort) compilers, but something obvio...
by erik
21 Feb 2014, 08:47
Forum: General discussions
Topic: visualization software
Replies: 11
Views: 20870

Re: visualization software

I can recommend molden if all you need is to have a look at the molecule where, as Pete correctly states, everything is already ready as DALTON outputs the molden.inp file. For xyz coordinates I really like the program chimera, http://www.cgl.ucsf.edu/chimera/ (I think this program also works on bot...
by erik
19 Feb 2014, 08:28
Forum: Running Dalton
Topic: Molecular Orbitals Output
Replies: 4
Views: 7656

Re: Molecular Orbitals Output

Dear Carla To add to jmelos (completely correct) answer, you can also visualize the MOs, using the molden program. Dalton outputs a molden input file "the molden.inp" (it is stored in the .tar.gz file), which can be read by the program "molden". you unpack your .tar.gz file by the command tar -xzf y...
by erik
13 Dec 2013, 13:08
Forum: Running Dalton
Topic: inp files for molden
Replies: 5
Views: 7272

Re: inp files for molden

The -get option should work, yes. I'm a bit mystified that you do not get *any* tar.gz file... It should be copied to the run-directory per. default or there should at least be a meesage saying something like
"your_file.tar.gz has not been created and has thus not been copied to /fend03/someDIR/"
by erik
12 Dec 2013, 16:51
Forum: Running Dalton
Topic: inp files for molden
Replies: 5
Views: 7272

Re: inp files for molden

Hi Stine

The molden.inp file is also packed in the "your_job".taz.gz file. Unpack this file and it should be there

With best regards
Erik