Running LSDALTON

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Last post by tkjaer « 04 Sep 2013, 15:01

by tkjaer » 04 Sep 2013, 15:01

0 Replies

3015 Views

Last post by tkjaer
04 Sep 2013, 15:01
Segmentation Fault when running DEC with LSDALTON

Last post by jgamez « 23 May 2017, 14:35

by jgamez » 23 May 2017, 14:35

0 Replies

121 Views

Last post by jgamez
23 May 2017, 14:35
Problems converging TDDFT calculations

Last post by luca « 21 Aug 2016, 19:20
Replies: 16
by AndreAnda » 07 Aug 2015, 13:49

16 Replies

27038 Views

Last post by luca
21 Aug 2016, 19:20
Basis function not found for aug-pcseg-2

Last post by kaushikhatua « 24 Mar 2016, 18:12
Replies: 7
by kaushikhatua » 21 Mar 2016, 09:40

7 Replies

11174 Views

Last post by kaushikhatua
24 Mar 2016, 18:12
Using CSR (Compressed sparse row)

Last post by tkjaer « 11 Mar 2016, 15:26
Replies: 1
by vivanic » 11 Mar 2016, 13:36

1 Replies

2010 Views

Last post by tkjaer
11 Mar 2016, 15:26
Preformance MPI vs MPI/OpenMP hybrid code

Last post by tkjaer « 07 Mar 2016, 12:42
Replies: 1
by vivanic » 07 Mar 2016, 11:42

1 Replies

2019 Views

Last post by tkjaer
07 Mar 2016, 12:42
ECD spectrum of a large molecule

Last post by tkjaer « 17 Nov 2015, 19:19
Replies: 1
by leonardo » 17 Nov 2015, 17:52

1 Replies

3017 Views

Last post by tkjaer
17 Nov 2015, 19:19
Functionals in lsDalton

Last post by olav « 09 Jun 2015, 09:46
Replies: 1
by merle_uudsemaa » 04 Jun 2015, 09:12

1 Replies

2681 Views

Last post by olav
09 Jun 2015, 09:46
Question about output of the full dipole moment matrix

Last post by tkjaer « 24 Feb 2015, 14:13
Replies: 5
by lyzhao » 24 Feb 2015, 07:25

5 Replies

4101 Views

Last post by tkjaer
24 Feb 2015, 14:13
Pseudopotential in LS-Dalton

Last post by tkjaer « 03 Nov 2014, 13:41
Replies: 1
by matmiru » 13 Oct 2014, 10:21

1 Replies

3364 Views

Last post by tkjaer
03 Nov 2014, 13:41
Problem During Optimization.

Last post by varuniitr « 26 Sep 2014, 07:06
Replies: 2
by varuniitr » 02 Aug 2014, 11:19

2 Replies

3276 Views

Last post by varuniitr
26 Sep 2014, 07:06
How to Restart Optimization Calculation

Last post by simensr « 27 Aug 2014, 09:14
Replies: 1
by varuniitr » 02 Aug 2014, 06:03

1 Replies

3045 Views

Last post by simensr
27 Aug 2014, 09:14
Failure to handle some atoms in DFT

Last post by tkjaer « 07 Jul 2014, 12:59
Replies: 9
by taylor » 08 Jan 2014, 03:54

9 Replies

9260 Views

Last post by tkjaer
07 Jul 2014, 12:59
how to skip SCF for response calculation?

Last post by tkjaer « 04 Jun 2014, 11:48
Replies: 6
by bogdan » 03 Jun 2014, 09:49

6 Replies

4463 Views

Last post by tkjaer
04 Jun 2014, 11:48
Preconditioning in response solver

Last post by Joanna « 20 Mar 2014, 17:02
Replies: 5
by taylor » 17 Mar 2014, 03:46

5 Replies

5806 Views

Last post by Joanna
20 Mar 2014, 17:02
Quadratic Response Calculation on LSDalton

Last post by tkjaer « 19 Mar 2014, 10:01
Replies: 8
by JMartel » 14 Mar 2014, 04:04

8 Replies

6204 Views

Last post by tkjaer
19 Mar 2014, 10:01
LSDalton memory requirements

Last post by tkjaer « 11 Feb 2014, 14:33
Replies: 3
by taylor » 09 Feb 2014, 01:50

3 Replies

6018 Views

Last post by tkjaer
11 Feb 2014, 14:33
Gfortran build get stuck in dlamc1 using internal math lib

Last post by tkjaer « 22 Jan 2014, 12:08
Replies: 1
by tkjaer » 22 Jan 2014, 12:05

1 Replies

3431 Views

Last post by tkjaer
22 Jan 2014, 12:08
Five failing dec Tests when using MPI

Last post by tkjaer « 13 Nov 2013, 10:43

by tkjaer » 13 Nov 2013, 10:43

0 Replies

3297 Views

Last post by tkjaer
13 Nov 2013, 10:43

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