Running LSDalton

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

by tkjaer » 04 Sep 2013, 15:01

0 Replies

8665 Views

Last post by tkjaer
04 Sep 2013, 15:01
Triplet state from response calculation

Last post by jtravers70 « 29 Jul 2020, 03:19
Replies: 2
by jtravers70 » 25 Jul 2020, 22:27

2 Replies

4255 Views

Last post by jtravers70
29 Jul 2020, 03:19
BSSE and counterpoise correction in solvent

Last post by rob « 28 Feb 2020, 10:33
Replies: 3
by taylor » 26 Feb 2020, 08:43

3 Replies

6324 Views

Last post by rob
28 Feb 2020, 10:33
LSDALTON2018 CAM parameters

Last post by simensr « 05 Feb 2020, 09:31
Replies: 1
by atrummal » 31 Jan 2020, 10:54

1 Replies

1940 Views

Last post by simensr
05 Feb 2020, 09:31
Calculations on noble Pt, Au with LSDalton

Last post by simensr « 03 Dec 2019, 09:37
Replies: 3
by 413 » 25 Nov 2019, 13:53

3 Replies

3274 Views

Last post by simensr
03 Dec 2019, 09:37
Damped TPA

Last post by Addiw7 « 26 Aug 2019, 14:23

by Addiw7 » 26 Aug 2019, 14:23

0 Replies

10236 Views

Last post by Addiw7
26 Aug 2019, 14:23
memory requirements when running the quadratic response calculations

Last post by jtravers70 « 22 Apr 2019, 21:46

by jtravers70 » 22 Apr 2019, 21:46

0 Replies

13023 Views

Last post by jtravers70
22 Apr 2019, 21:46
Question about output of the full dipole moment matrix

Last post by tlovell « 07 Feb 2019, 00:20
Replies: 6
by lyzhao » 24 Feb 2015, 07:25

6 Replies

11634 Views

Last post by tlovell
07 Feb 2019, 00:20
Performance optimization with ScaLAPACK

Last post by sere « 04 Feb 2019, 11:44

by sere » 04 Feb 2019, 11:44

0 Replies

11733 Views

Last post by sere
04 Feb 2019, 11:44
Too many rejections when calculating TPA cross sections

Last post by tlovell « 24 Jan 2019, 20:15

by tlovell » 24 Jan 2019, 20:15

0 Replies

11878 Views

Last post by tlovell
24 Jan 2019, 20:15
Reading TPA Output Files

Last post by tlovell « 05 Dec 2018, 19:34
Replies: 2
by tlovell » 03 Dec 2018, 18:15

2 Replies

3697 Views

Last post by tlovell
05 Dec 2018, 19:34
Compiling LSDALTON2016 with OpenACC enabled

Last post by zozonmr « 12 Mar 2018, 16:37

by zozonmr » 12 Mar 2018, 16:37

0 Replies

14646 Views

Last post by zozonmr
12 Mar 2018, 16:37
Questions/problems related to CSR usage in LSDalton

Last post by elias « 09 Oct 2017, 11:41

by elias » 09 Oct 2017, 11:41

0 Replies

13787 Views

Last post by elias
09 Oct 2017, 11:41
What is the LSDalton Fock matrix construction doing apart from computing J and K?

Last post by simensr « 06 Oct 2017, 12:30
Replies: 3
by elias » 04 Oct 2017, 18:52

3 Replies

6066 Views

Last post by simensr
06 Oct 2017, 12:30
Most frequent error: smallbin double linked list corrupted: 0x000000000444aba0 ***

Last post by zozonmr « 04 Aug 2017, 12:19

by zozonmr » 04 Aug 2017, 12:19

0 Replies

13568 Views

Last post by zozonmr
04 Aug 2017, 12:19
LSDALTON- geometry optimisation - segmentation fault and corrupted double-linked list

Last post by zozonmr « 02 Aug 2017, 09:48
Replies: 1
by zozonmr » 31 Jul 2017, 15:58

1 Replies

4128 Views

Last post by zozonmr
02 Aug 2017, 09:48
Transition dipole moment between QDs excited states

Last post by niacobel « 25 Jul 2017, 10:35

by niacobel » 25 Jul 2017, 10:35

0 Replies

13775 Views

Last post by niacobel
25 Jul 2017, 10:35
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

13908 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

43789 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

20075 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

6657 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

6605 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

7559 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

6705 Views

Last post by olav
09 Jun 2015, 09:46
Pseudopotential in LS-Dalton

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

1 Replies

6998 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

8394 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

7214 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

17743 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

11369 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

12121 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

14116 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

11463 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

7101 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

8368 Views

Last post by tkjaer
13 Nov 2013, 10:43

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