Running Dalton

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Calculations with carbon-11 isotope

Last post by kennethruud « 31 Oct 2016, 20:40
Replies: 1
by argo » 31 Oct 2016, 20:02

1 Replies

5309 Views

Last post by kennethruud
31 Oct 2016, 20:40
different compiler get different result(Two photon)?

Last post by nanhuayuipc « 26 Oct 2016, 12:53
Replies: 2
by nanhuayuipc » 26 Oct 2016, 02:19

2 Replies

5929 Views

Last post by nanhuayuipc
26 Oct 2016, 12:53
Triplet optimization of water

Last post by xiaolin wang « 25 Oct 2016, 07:05
Replies: 13
by s.das » 30 Jun 2015, 07:27

13 Replies

22033 Views

Last post by xiaolin wang
25 Oct 2016, 07:05
Primary orbitals are deleted during canonical orthonormaliza

Last post by baharehbamdad « 24 Oct 2016, 16:11

by baharehbamdad » 24 Oct 2016, 16:11

0 Replies

15393 Views

Last post by baharehbamdad
24 Oct 2016, 16:11
Spin Rotation Constant for Open Shell Diatoms

Last post by kennethruud « 16 Oct 2016, 10:12
Replies: 1
by chelsea » 14 Oct 2016, 18:29

1 Replies

4696 Views

Last post by kennethruud
16 Oct 2016, 10:12
TOO MANY TESSERAE IN PEDRA

Last post by kennethruud « 21 Sep 2016, 05:06
Replies: 1
by zhangyujin » 21 Sep 2016, 03:38

1 Replies

4984 Views

Last post by kennethruud
21 Sep 2016, 05:06
Excited-State Polarizability - huge YY tensor element

Last post by m775b097 « 16 Sep 2016, 22:41
Replies: 3
by m775b097 » 08 Sep 2016, 20:53

3 Replies

7528 Views

Last post by m775b097
16 Sep 2016, 22:41
Trouble with the 64-bit version of Dalton

Last post by marand71 « 16 Sep 2016, 13:10
Replies: 4
by marand71 » 12 Sep 2016, 13:00

4 Replies

9383 Views

Last post by marand71
16 Sep 2016, 13:10
Divergence in Symmetric Orthogonalization with MCSCF

Last post by stefan « 14 Sep 2016, 15:19
Replies: 3
by lestrange » 14 Sep 2016, 11:20

3 Replies

8406 Views

Last post by stefan
14 Sep 2016, 15:19
Input for GASCI wave function

Last post by lestrange « 14 Sep 2016, 13:16

by lestrange » 14 Sep 2016, 13:16

0 Replies

14798 Views

Last post by lestrange
14 Sep 2016, 13:16
cc3-f12

Last post by liuzhencc « 08 Sep 2016, 15:49

by liuzhencc » 08 Sep 2016, 15:49

0 Replies

14775 Views

Last post by liuzhencc
08 Sep 2016, 15:49
Multi-state NEVPT2 calculations?

Last post by footballplayer « 08 Sep 2016, 15:09
Replies: 2
by footballplayer » 08 Sep 2016, 15:03

2 Replies

5607 Views

Last post by footballplayer
08 Sep 2016, 15:09
Excited State Polarizabilities

Last post by m775b097 « 01 Sep 2016, 23:00
Replies: 3
by m775b097 » 24 May 2016, 00:28

3 Replies

9981 Views

Last post by m775b097
01 Sep 2016, 23:00
How to calculate NICS with Dalton?

Last post by taylor « 31 Aug 2016, 08:56
Replies: 4
by wrabanalleon » 30 Aug 2016, 21:44

4 Replies

9657 Views

Last post by taylor
31 Aug 2016, 08:56
Calculation of spin-orbit coupling constant with PCM

Last post by lopa « 30 Aug 2016, 11:49

by lopa » 30 Aug 2016, 11:49

0 Replies

14200 Views

Last post by lopa
30 Aug 2016, 11:49
Novice user, trying to optimise + analyse structure.

Last post by taylor « 13 Aug 2016, 00:46
Replies: 4
by pcxgj » 12 Aug 2016, 16:45

4 Replies

8013 Views

Last post by taylor
13 Aug 2016, 00:46
TD-DFT calculations with TDA

Last post by janus « 12 Aug 2016, 13:19
Replies: 5
by eliezer » 09 Aug 2016, 20:18

5 Replies

9179 Views

Last post by janus
12 Aug 2016, 13:19
Excited State CD

Last post by kennethruud « 10 Aug 2016, 15:54
Replies: 6
by yulita244 » 08 Aug 2016, 19:42

6 Replies

9434 Views

Last post by kennethruud
10 Aug 2016, 15:54
how to use lc-wpbe in dalton

Last post by kennethruud « 02 Aug 2016, 15:12
Replies: 1
by qingchu » 02 Aug 2016, 08:54

1 Replies

4967 Views

Last post by kennethruud
02 Aug 2016, 15:12
how to use lc-wpbe in dalton

Last post by qingchu « 02 Aug 2016, 08:55

by qingchu » 02 Aug 2016, 08:55

0 Replies

14852 Views

Last post by qingchu
02 Aug 2016, 08:55
Error: ... not implemented for parallel calculations

Last post by ros « 02 Aug 2016, 06:27
Replies: 4
by ros » 01 Aug 2016, 08:55

4 Replies

9236 Views

Last post by ros
02 Aug 2016, 06:27
Polarizabilities at imaginary frequencies using CC3

Last post by kennethruud « 01 Aug 2016, 13:41
Replies: 3
by EHJ » 22 Jul 2016, 11:51

3 Replies

8671 Views

Last post by kennethruud
01 Aug 2016, 13:41
LUCITA

Last post by Carravetta « 25 Jul 2016, 10:04
Replies: 2
by Carravetta » 24 Jul 2016, 09:22

2 Replies

6943 Views

Last post by Carravetta
25 Jul 2016, 10:04
memory problems using SOPPA (NMR couplings)

Last post by m775b097 « 19 Jul 2016, 21:48
Replies: 26
by moe » 01 Jun 2016, 10:58
1

2
26 Replies

35581 Views

Last post by m775b097
19 Jul 2016, 21:48
CCQR2R continued

Last post by taylor « 14 Jul 2016, 11:02
Replies: 2
by marand71 » 13 Jul 2016, 22:30

2 Replies

7069 Views

Last post by taylor
14 Jul 2016, 11:02
Memory issue

Last post by taylor « 14 Jul 2016, 00:19
Replies: 3
by marand71 » 13 Jul 2016, 22:34

3 Replies

7369 Views

Last post by taylor
14 Jul 2016, 00:19
using CCQR2R

Last post by marand71 « 13 Jul 2016, 22:19
Replies: 5
by marand71 » 07 Jul 2016, 14:57

5 Replies

9370 Views

Last post by marand71
13 Jul 2016, 22:19
SOPPA ECD

Last post by sauer « 13 Jul 2016, 10:24
Replies: 5
by RikaK » 03 Jun 2016, 03:42

5 Replies

11699 Views

Last post by sauer
13 Jul 2016, 10:24
TPA with CC3 warnings

Last post by xiongyan21 « 09 Jul 2016, 02:29
Replies: 4
by Addiw7 » 16 Jun 2016, 16:28

4 Replies

8823 Views

Last post by xiongyan21
09 Jul 2016, 02:29
write error in write_final_coords_and_weights(), point 1

Last post by kennethruud « 05 Jul 2016, 10:57
Replies: 6
by guilhermefsmiguel » 22 Jun 2016, 13:32

6 Replies

10684 Views

Last post by kennethruud
05 Jul 2016, 10:57
Printing the full Electric Field Gradient Tensors

Last post by kennethruud « 25 Jun 2016, 11:38
Replies: 1
by thechemist » 24 Jun 2016, 17:30

1 Replies

5385 Views

Last post by kennethruud
25 Jun 2016, 11:38
Error when running MP2 for CASSCF starting wavefunction

Last post by footballplayer « 23 Jun 2016, 17:36
Replies: 7
by footballplayer » 22 Jun 2016, 20:26

7 Replies

11484 Views

Last post by footballplayer
23 Jun 2016, 17:36
[SOLVED] "finite field with non tot.sym. operator"

Last post by pierrebeaujean « 16 Jun 2016, 18:59
Replies: 3
by pierrebeaujean » 16 Jun 2016, 17:17

3 Replies

8420 Views

Last post by pierrebeaujean
16 Jun 2016, 18:59
TPA cross-section with CCSD and Cholesky decomposition

Last post by Addiw7 « 11 Jun 2016, 09:28
Replies: 2
by Addiw7 » 08 Jun 2016, 18:58

2 Replies

10670 Views

Last post by Addiw7
11 Jun 2016, 09:28
computing dispersion coeffs

Last post by ajs1 « 10 Jun 2016, 10:35
Replies: 3
by greifsw » 29 May 2016, 14:46

3 Replies

10063 Views

Last post by ajs1
10 Jun 2016, 10:35
CCSD calculations stall on SIRIUS

Last post by Addiw7 « 08 Jun 2016, 18:12
Replies: 6
by Addiw7 » 23 May 2016, 17:07

6 Replies

13050 Views

Last post by Addiw7
08 Jun 2016, 18:12
problem running 64-bit integer Dalton2016

Last post by taylor « 08 Jun 2016, 16:17
Replies: 6
by Zeljka.San » 01 Jun 2016, 14:30

6 Replies

15184 Views

Last post by taylor
08 Jun 2016, 16:17
two-photon：the TPA cross section

Last post by maartenbeerepoot « 04 Jun 2016, 09:14
Replies: 17
by Gemmagemma » 18 Aug 2014, 09:47

17 Replies

28011 Views

Last post by maartenbeerepoot
04 Jun 2016, 09:14
NEVPT2: arg of npos too large

Last post by taylor « 31 May 2016, 09:07
Replies: 4
by chburger » 29 May 2016, 17:22

4 Replies

10757 Views

Last post by taylor
31 May 2016, 09:07
CIS failed RSPVEC convergence + negative polarizabilities?

Last post by kennethruud « 29 May 2016, 14:00
Replies: 4
by m775b097 » 26 May 2016, 21:45

4 Replies

11016 Views

Last post by kennethruud
29 May 2016, 14:00
MSSCF CAS SPACE active orbitals

Last post by hjaaj « 28 May 2016, 22:42
Replies: 3
by greifsw » 28 May 2016, 21:38

3 Replies

8579 Views

Last post by hjaaj
28 May 2016, 22:42
Getting started

Last post by kennethruud « 27 May 2016, 07:23
Replies: 3
by saisudhakar » 27 May 2016, 07:03

3 Replies

8692 Views

Last post by kennethruud
27 May 2016, 07:23
CGTO no. 1 for block 1 of s type has zero norm

Last post by Addiw7 « 22 May 2016, 08:34
Replies: 2
by Addiw7 » 21 May 2016, 16:10

2 Replies

7606 Views

Last post by Addiw7
22 May 2016, 08:34
Increase number of starting trial vectors for RESPONSE?

Last post by ejberquist « 20 May 2016, 16:35
Replies: 2
by ejberquist » 19 May 2016, 17:08

2 Replies

7322 Views

Last post by ejberquist
20 May 2016, 16:35
(hyper)polarizability for magnetic molecule is reliable?

Last post by kennethruud « 17 May 2016, 20:08
Replies: 2
by ikea1984 » 17 May 2016, 16:20

2 Replies

7039 Views

Last post by kennethruud
17 May 2016, 20:08
QM/MM and TPA calculations - various embeddings.

Last post by magnus « 16 May 2016, 11:37
Replies: 3
by Addiw7 » 13 May 2016, 17:53

3 Replies

7706 Views

Last post by magnus
16 May 2016, 11:37
TDDFT TPA cross-sections with photons of not equal energy

Last post by Addiw7 « 14 May 2016, 08:07
Replies: 2
by Addiw7 » 13 May 2016, 17:05

2 Replies

6613 Views

Last post by Addiw7
14 May 2016, 08:07
TDDFT TPA transition dipole moments for intermediate states.

Last post by Addiw7 « 14 May 2016, 08:07
Replies: 3
by Addiw7 » 13 May 2016, 17:12

3 Replies

8168 Views

Last post by Addiw7
14 May 2016, 08:07
Excited states permanent dipole moment

Last post by taylor « 12 May 2016, 08:30
Replies: 14
by carlos.diaz » 07 Feb 2014, 16:17

14 Replies

22482 Views

Last post by taylor
12 May 2016, 08:30
NUCPRO Nuclei too close ERROR

Last post by taylor « 08 May 2016, 06:15
Replies: 12
by m775b097 » 27 Apr 2016, 16:51

12 Replies

19365 Views

Last post by taylor
08 May 2016, 06:15

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