General discussions

New Topic

45 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

5203 Views

Last post by magnus
27 Feb 2015, 10:29
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

1151 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

4204 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

2835 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

1784 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

2304 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

2390 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

2359 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

6937 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

2996 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

4784 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

6295 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

11010 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

9263 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

11129 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

5495 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

4538 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

8519 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

7303 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

16152 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

6314 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

8596 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

4330 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

20146 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

6810 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

8734 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

8218 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

6773 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

16262 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

5134 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

6147 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

7534 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

7989 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

8201 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

4896 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

5938 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

8827 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

7298 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

6413 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

6212 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

6265 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

6141 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

5048 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

6963 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

5509 Views

Last post by RickV
28 Feb 2014, 10:42

New Topic

45 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