Search found 7 matches

by etorres
23 Oct 2018, 18:03
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 2523

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

The first as well as the the third mp2 inputs can finish but the results might be wrong in terms of Prof. Ruud's analysis, while the DFT one, with the code modified according to Prof. Jessen's proposal on the forum, and the second mp2 one failed. Perhaps you could resort to GAMESS to deal with the ...
by etorres
17 Oct 2018, 10:58
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 2523

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

Thank you for your fast and helpful answers. From your answers and another topic in the forum (http://forum.daltonprogram.org/viewtopic.php?f=9&t=609), I understand that currently it is not possible to perform a DFT calculation for an open-shell system. Is this correct? I have tried to run it with M...
by etorres
15 Oct 2018, 13:10
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 2523

Error calculating polarizability for hydrogen α (i ω) exit code 139

Hi, I am interested in calculating polarizability at imaginary frequencies for free atoms. I had no problem with carbon, oxygen, helium, ... but when I use the same procedure for the hydrogen atom, I get the following error on terminal: ******************************************* **** OUTPUT FROM DA...
by etorres
04 Oct 2018, 07:54
Forum: Installing Dalton
Topic: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493 [SOLVED]
Replies: 6
Views: 2042

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Thank you very much magnus. Now all of the tests passed. Only the benchmark_* (467-474) failed or were timeout, but as you indicate me, I will not worry about that
by etorres
02 Oct 2018, 08:47
Forum: Installing Dalton
Topic: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493 [SOLVED]
Replies: 6
Views: 2042

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

Thank you Magnus It solved the previous errors but some new appeared: The following tests FAILED: 327 - pehf_iter (Failed) 328 - pehf_direct (Failed) 329 - pehf_gspol (Failed) 330 - pehf_isopol (Failed) 331 - pehf_zero (Failed) 332 - pehf_damp (Failed) 333 - pehf_restart (Failed) 336 - pehsrohf_wft ...
by etorres
28 Sep 2018, 13:09
Forum: Installing Dalton
Topic: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493 [SOLVED]
Replies: 6
Views: 2042

Re: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493

magnus wrote:
28 Sep 2018, 09:19
Which version of Dalton are you using?
I have installed Dalton2018.alpha (2018). I downloaded these files by the command

Code: Select all

sudo git clone --recursive https://gitlab.com/dalton/dalton.git
by etorres
28 Sep 2018, 08:40
Forum: Installing Dalton
Topic: test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493 [SOLVED]
Replies: 6
Views: 2042

test errors on 12,13,14,79, 423, 430, 444, 486, 487, 488, 491, 492, 493 [SOLVED]

Hi everybody, I am installing Dalton in a Ubuntu 16.04.5 LTS (GNU/Linux 4.15.0-34-generic x86_64). I am using cmake version 3.12.2, GNU Fortran (Ubuntu 5.4.0-6ubuntu1~16.04.10) 5.4.0, Python 2.7.12. I had no problem with built nor make. I built with: ./setup --fc=gfortran --cc=gcc --cxx=g++ But when...