General discussions

New Topic

46 topics • Page 1 of 1

Topics

Replies

Views

Last post

How do I stop getting emails?

Last post by magnus « 27 Feb 2015, 10:29
Replies: 1
by jdevine » 27 Feb 2015, 10:18

1 Replies

5493 Views

Last post by magnus
27 Feb 2015, 10:29
Periodic boundary condition and calculation of Verdet constant

Last post by taylor « 01 Jul 2020, 16:41
Replies: 1
by pchuy1906 » 21 Jun 2020, 17:17

1 Replies

717 Views

Last post by taylor
01 Jul 2020, 16:41
How to compute phosphorescence rates

Last post by taylor « 02 May 2020, 13:53
Replies: 2
by ethan » 01 May 2020, 11:18

2 Replies

1732 Views

Last post by taylor
02 May 2020, 13:53
Modifying SCF integrals

Last post by Vsevolod « 08 Oct 2019, 23:55
Replies: 2
by Vsevolod » 07 Oct 2019, 19:36

2 Replies

4544 Views

Last post by Vsevolod
08 Oct 2019, 23:55
Dalton output format on the Basis Set Exchange

Last post by magnus « 25 Jun 2019, 20:42
Replies: 1
by bennyp » 03 Jun 2019, 18:04

1 Replies

3103 Views

Last post by magnus
25 Jun 2019, 20:42
Isotropic averages in dalton for 2nd order hyperpolarizability

Last post by rlt92 « 31 Dec 2018, 04:13
Replies: 1
by rlt92 » 25 Nov 2018, 07:34

1 Replies

2043 Views

Last post by rlt92
31 Dec 2018, 04:13
is it possible reboot a SOPPA-CCSD calculation?

Last post by marcos87 « 31 Oct 2018, 15:31
Replies: 2
by marcos87 » 31 Oct 2018, 14:46

2 Replies

2608 Views

Last post by marcos87
31 Oct 2018, 15:31
Accurate dipole moment

Last post by magnus « 27 Sep 2018, 20:54
Replies: 1
by agilemolecule » 27 Sep 2018, 05:45

1 Replies

2629 Views

Last post by magnus
27 Sep 2018, 20:54
Pipek-Mezey localization

Last post by viesser-renan « 18 Aug 2018, 15:37
Replies: 2
by viesser-renan » 20 Jul 2018, 17:14

2 Replies

2646 Views

Last post by viesser-renan
18 Aug 2018, 15:37
Garphical user interface (GUI)

Last post by warkaz « 12 Jul 2017, 22:03
Replies: 1
by saisudhakar » 17 Nov 2015, 12:17

1 Replies

7255 Views

Last post by warkaz
12 Jul 2017, 22:03
DALTON Output Files

Last post by magnus « 07 Apr 2017, 10:31
Replies: 1
by SlingShot » 03 Apr 2017, 09:03

1 Replies

3218 Views

Last post by magnus
07 Apr 2017, 10:31
Dalton forum is restored

Last post by magnus « 15 Mar 2017, 17:05
Replies: 2
by bast » 15 Mar 2017, 10:26

2 Replies

5158 Views

Last post by magnus
15 Mar 2017, 17:05
About hessian matrix printed out by .HESPUN

Last post by ankit7540 « 12 Dec 2016, 13:43
Replies: 2
by ankit7540 » 12 Dec 2016, 13:03

2 Replies

6595 Views

Last post by ankit7540
12 Dec 2016, 13:43
Natural orbital transition (NTO)

Last post by pablo « 15 Sep 2016, 20:52
Replies: 4
by eliezer » 15 Sep 2016, 15:03

4 Replies

11371 Views

Last post by pablo
15 Sep 2016, 20:52
cc3-f12

Last post by liuzhencc « 03 Sep 2016, 06:53

by liuzhencc » 03 Sep 2016, 06:53

0 Replies

10109 Views

Last post by liuzhencc
03 Sep 2016, 06:53
CC3

Last post by taylor « 17 Aug 2016, 08:48
Replies: 9
by mwb » 01 Aug 2016, 18:55

9 Replies

11692 Views

Last post by taylor
17 Aug 2016, 08:48
different molecules in an input file

Last post by hjaaj « 30 Jul 2016, 23:00
Replies: 2
by olicar » 21 Jul 2016, 13:41

2 Replies

5814 Views

Last post by hjaaj
30 Jul 2016, 23:00
Stopping ITC6 iterations

Last post by kennethruud « 05 Jul 2016, 11:13
Replies: 1
by vlado » 11 Apr 2016, 10:21

1 Replies

4777 Views

Last post by kennethruud
05 Jul 2016, 11:13
About Foster-Boys orbitals localization method on J-coupling

Last post by taylor « 23 May 2016, 09:38
Replies: 2
by marcos87 » 20 May 2016, 17:00

2 Replies

8800 Views

Last post by taylor
23 May 2016, 09:38
Is there something wrong with the molden.inp

Last post by stine_T « 13 May 2016, 18:06
Replies: 6
by stine_T » 13 May 2016, 15:13

6 Replies

7753 Views

Last post by stine_T
13 May 2016, 18:06
The tar.gz file is not printed

Last post by stine_T « 09 May 2016, 14:13
Replies: 20
by stine_T » 06 May 2016, 15:45

20 Replies

17106 Views

Last post by stine_T
09 May 2016, 14:13
How to visualize interlocking spheres?

Last post by il_freddy « 30 Mar 2016, 14:59
Replies: 4
by varuniitr » 30 Mar 2016, 14:04

4 Replies

6753 Views

Last post by il_freddy
30 Mar 2016, 14:59
Response theory using PEQM

Last post by mehboob.cu « 29 Dec 2015, 11:27
Replies: 4
by mehboob.cu » 27 Dec 2015, 11:25

4 Replies

8968 Views

Last post by mehboob.cu
29 Dec 2015, 11:27
How to add external magnetic field in Dalton

Last post by taylor « 25 Dec 2015, 18:41
Replies: 1
by Yanxh » 24 Dec 2015, 02:38

1 Replies

4534 Views

Last post by taylor
25 Dec 2015, 18:41
visualization software

Last post by arnfinn « 02 Dec 2015, 12:25
Replies: 11
by RickV » 20 Feb 2014, 15:00

11 Replies

20855 Views

Last post by arnfinn
02 Dec 2015, 12:25
Polarizability anisotropy derivatives

Last post by ankit7540 « 31 Oct 2015, 08:15
Replies: 2
by ankit7540 » 23 Sep 2015, 09:19

2 Replies

7047 Views

Last post by ankit7540
31 Oct 2015, 08:15
Check running status or run queue

Last post by taylor « 30 Oct 2015, 13:47
Replies: 6
by ankit7540 » 28 Oct 2015, 06:15

6 Replies

9187 Views

Last post by taylor
30 Oct 2015, 13:47
Details in Dipole Moment Calculations

Last post by taylor « 21 Sep 2015, 09:26
Replies: 3
by dinpajooh » 20 Sep 2015, 23:11

3 Replies

8551 Views

Last post by taylor
21 Sep 2015, 09:26
How to generate TPA spectra?

Last post by lyzhao « 15 Sep 2015, 00:40
Replies: 3
by varuniitr » 14 Sep 2015, 10:45

3 Replies

7128 Views

Last post by lyzhao
15 Sep 2015, 00:40
Performance: MPI (OpenMPI) vs. threaded (OpenMP)

Last post by bast « 24 Apr 2015, 18:52
Replies: 9
by ejberquist » 16 Mar 2015, 19:43

9 Replies

16861 Views

Last post by bast
24 Apr 2015, 18:52
Pair Densities in Dalton

Last post by hjaaj « 01 Mar 2015, 14:38
Replies: 1
by periodic » 20 Jan 2015, 11:19

1 Replies

5340 Views

Last post by hjaaj
01 Mar 2015, 14:38
Dalton licences auto system need to be fixed?

Last post by lyzhao « 24 Feb 2015, 14:10

by lyzhao » 24 Feb 2015, 14:10

0 Replies

6472 Views

Last post by lyzhao
24 Feb 2015, 14:10
Dalton 2.0

Last post by drogersedb « 11 Feb 2015, 11:06
Replies: 4
by oblada » 19 May 2014, 14:11

4 Replies

7841 Views

Last post by drogersedb
11 Feb 2015, 11:06
calculation of aggregates

Last post by RickV « 07 Jan 2015, 10:03
Replies: 5
by RickV » 06 Jan 2015, 10:02

5 Replies

8358 Views

Last post by RickV
07 Jan 2015, 10:03
DFT functionals

Last post by arnfinn « 15 Dec 2014, 12:48
Replies: 4
by Joanna » 18 Dec 2013, 14:59

4 Replies

8533 Views

Last post by arnfinn
15 Dec 2014, 12:48
Nonlinear response definition in Dalton

Last post by olav « 08 Dec 2014, 15:06
Replies: 1
by dawsphys » 04 Dec 2014, 23:31

1 Replies

5123 Views

Last post by olav
08 Dec 2014, 15:06
(external) basis sets

Last post by taylor « 02 Dec 2014, 11:19
Replies: 1
by stefan » 02 Dec 2014, 10:41

1 Replies

6172 Views

Last post by taylor
02 Dec 2014, 11:19
CCSD(T) of embedded cluster, parallel run

Last post by AlexMazheika « 26 Oct 2014, 12:00
Replies: 4
by AlexMazheika » 24 Oct 2014, 16:17

4 Replies

9215 Views

Last post by AlexMazheika
26 Oct 2014, 12:00
How to install an compile gmolden5.1.macoX.64 on MAC OS X?

Last post by arnfinn « 23 Oct 2014, 09:52
Replies: 3
by xiongyan21 » 23 Oct 2014, 09:38

3 Replies

7636 Views

Last post by arnfinn
23 Oct 2014, 09:52
visualization of charge density

Last post by bast « 17 Oct 2014, 22:18
Replies: 3
by jiachen » 15 Oct 2014, 02:36

3 Replies

6742 Views

Last post by bast
17 Oct 2014, 22:18
Dalton output in Gabedit

Last post by kaushikhatua « 01 Sep 2014, 13:58

by kaushikhatua » 01 Sep 2014, 13:58

0 Replies

6517 Views

Last post by kaushikhatua
01 Sep 2014, 13:58
interpretation of ccsd excited state

Last post by kaushikhatua « 09 Aug 2014, 04:28

by kaushikhatua » 09 Aug 2014, 04:28

0 Replies

6556 Views

Last post by kaushikhatua
09 Aug 2014, 04:28
difference between CPHF and TDHF calculations

Last post by varuniitr « 20 May 2014, 06:35

by varuniitr » 20 May 2014, 06:35

0 Replies

6454 Views

Last post by varuniitr
20 May 2014, 06:35
Static first hyperpolarisability.

Last post by taylor « 19 May 2014, 07:04
Replies: 1
by varuniitr » 19 May 2014, 06:52

1 Replies

5244 Views

Last post by taylor
19 May 2014, 07:04
How to understand the negative two-photon transition strengt

Last post by lyzhao « 19 May 2014, 03:23

by lyzhao » 19 May 2014, 03:23

0 Replies

7277 Views

Last post by lyzhao
19 May 2014, 03:23
starting coordinates

Last post by RickV « 28 Feb 2014, 10:42
Replies: 2
by RickV » 28 Feb 2014, 10:27

2 Replies

5759 Views

Last post by RickV
28 Feb 2014, 10:42

New Topic

46 topics • Page 1 of 1

Return to Board Index

Who is online

Users browsing this forum: No registered users and 1 guest

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum