Running DALTON

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Symmetry aspects of Dalton

Last post by taylor « 30 Mar 2014, 07:26

by taylor » 30 Mar 2014, 07:26

0 Replies

8557 Views

Last post by taylor
30 Mar 2014, 07:26
READ THIS BEFORE POSTING

Last post by arnfinn « 28 Aug 2013, 12:42

by arnfinn » 28 Aug 2013, 12:42

0 Replies

6020 Views

Last post by arnfinn
28 Aug 2013, 12:42
Negative polarizability for H2 at larger r ( freq. dependent )

Last post by ankit7540 « 01 Jul 2017, 06:55
Replies: 2
by ankit7540 » 28 Jun 2017, 03:56

2 Replies

73 Views

Last post by ankit7540
01 Jul 2017, 06:55
odd error 2016.2

Last post by michaljz « 28 Jun 2017, 11:27

by michaljz » 28 Jun 2017, 11:27

0 Replies

35 Views

Last post by michaljz
28 Jun 2017, 11:27
Potential energy curve of O2

Last post by jesper « 19 Jun 2017, 16:55
Replies: 4
by jesper » 23 May 2017, 15:08

4 Replies

439 Views

Last post by jesper
19 Jun 2017, 16:55
Orbital contributions-chemical shielding

Last post by sulfur « 16 Jun 2017, 14:11

by sulfur » 16 Jun 2017, 14:11

0 Replies

143 Views

Last post by sulfur
16 Jun 2017, 14:11
Reason: Not enough memory to construct T2TP in CC3_OMEG

Last post by arunpal « 09 Jun 2017, 22:28

by arunpal » 09 Jun 2017, 22:28

0 Replies

87 Views

Last post by arunpal
09 Jun 2017, 22:28
problem to calculate TPA cross section

Last post by arunpal « 09 Jun 2017, 20:27
Replies: 4
by arunpal » 23 May 2017, 22:44

4 Replies

288 Views

Last post by arunpal
09 Jun 2017, 20:27
AIM

Last post by magnus « 04 Jun 2017, 20:54
Replies: 1
by cobalt » 04 Jun 2017, 20:22

1 Replies

79 Views

Last post by magnus
04 Jun 2017, 20:54
Calculating spin-orbit matrix elements

Last post by xiaolin wang « 25 May 2017, 13:05
Replies: 40
by JennyP » 18 Apr 2016, 10:53
1

2
40 Replies

17754 Views

Last post by xiaolin wang
25 May 2017, 13:05
Damped Cubic Response?

Last post by m775b097 « 24 May 2017, 23:38
Replies: 3
by m775b097 » 06 Oct 2016, 00:44

3 Replies

1833 Views

Last post by m775b097
24 May 2017, 23:38
run error

Last post by xiongyan21 « 22 May 2017, 07:10
Replies: 9
by haider » 28 Nov 2016, 07:32

9 Replies

2387 Views

Last post by xiongyan21
22 May 2017, 07:10
Wrong number of electrons in Open Shell frequencies

Last post by xiongyan21 « 22 May 2017, 06:35
Replies: 2
by Shorku » 28 Apr 2017, 11:31

2 Replies

212 Views

Last post by xiongyan21
22 May 2017, 06:35
Request to download Dalton 2015 version

Last post by particula94 « 22 May 2017, 04:13

by particula94 » 22 May 2017, 04:13

0 Replies

192 Views

Last post by particula94
22 May 2017, 04:13
Memory problems (?) ussing SOPPA (shieldings)

Last post by sauer « 21 May 2017, 08:23
Replies: 10
by Yuly A » 17 May 2017, 10:23

10 Replies

339 Views

Last post by sauer
21 May 2017, 08:23
Static and dynamic hyperpolarizabilities by CCSD(T)

Last post by arunpal « 18 May 2017, 21:37
Replies: 2
by arunpal » 05 Apr 2017, 19:31

2 Replies

335 Views

Last post by arunpal
18 May 2017, 21:37
DALTON memory allocation and SLURM

Last post by devolution « 17 May 2017, 12:37
Replies: 1
by devolution » 11 May 2017, 17:23

1 Replies

146 Views

Last post by devolution
17 May 2017, 12:37
What is the unit of optical rotation in Dalton outfile

Last post by keyares « 14 May 2017, 15:12
Replies: 2
by keyares » 11 May 2017, 13:29

2 Replies

176 Views

Last post by keyares
14 May 2017, 15:12
Manually entering basis for dummy/ghost atom

Last post by magnus « 28 Apr 2017, 21:41
Replies: 1
by ankit7540 » 01 Apr 2017, 08:46

1 Replies

313 Views

Last post by magnus
28 Apr 2017, 21:41
Change in dipole moment due to excitation

Last post by magnus « 28 Apr 2017, 19:36
Replies: 1
by hsuhh » 25 Apr 2017, 18:05

1 Replies

201 Views

Last post by magnus
28 Apr 2017, 19:36
two photon- DOUBLE RESIDUE

Last post by Addiw7 « 19 Apr 2017, 09:23
Replies: 13
by Zeljka.San » 01 Jul 2014, 11:01

13 Replies

6430 Views

Last post by Addiw7
19 Apr 2017, 09:23
Arbitrary DFT functonal with long-range correction

Last post by Addiw7 « 15 Apr 2017, 21:39
Replies: 2
by Addiw7 » 12 Apr 2017, 13:40

2 Replies

223 Views

Last post by Addiw7
15 Apr 2017, 21:39
Problem in calculation of zfs using density functional theory

Last post by lopa « 31 Mar 2017, 13:49

by lopa » 31 Mar 2017, 13:49

0 Replies

169 Views

Last post by lopa
31 Mar 2017, 13:49
VCD intensities with (apparently) wrong signs

Last post by tteodoro « 30 Mar 2017, 09:18

by tteodoro » 30 Mar 2017, 09:18

0 Replies

196 Views

Last post by tteodoro
30 Mar 2017, 09:18
Print rate constant for each triplet sublevel

Last post by lopa « 28 Mar 2017, 07:24
Replies: 1
by lopa » 25 Mar 2017, 12:43

1 Replies

218 Views

Last post by lopa
28 Mar 2017, 07:24
How to calculate spin-orbit matrix elements

Last post by cassie « 23 Mar 2017, 13:10

by cassie » 23 Mar 2017, 13:10

0 Replies

236 Views

Last post by cassie
23 Mar 2017, 13:10
MEMGET error in Dalton 2016.0

Last post by Addiw7 « 11 Jan 2017, 20:34

by Addiw7 » 11 Jan 2017, 20:34

0 Replies

442 Views

Last post by Addiw7
11 Jan 2017, 20:34
Error running DFT : Segmentation fault

Last post by ankit7540 « 20 Dec 2016, 09:30
Replies: 4
by ankit7540 » 20 Dec 2016, 07:47

4 Replies

694 Views

Last post by ankit7540
20 Dec 2016, 09:30
Error:(GPOPEN) TRYING TO OPEN A NON-EXISTING FILE AS OLD

Last post by ankit7540 « 20 Dec 2016, 07:38
Replies: 2
by ankit7540 » 19 Dec 2016, 09:20

2 Replies

633 Views

Last post by ankit7540
20 Dec 2016, 07:38
Calcualation of triplet excited-excited transition moment.

Last post by xiaolin wang « 19 Dec 2016, 09:30
Replies: 6
by lopa » 10 Aug 2016, 09:32

6 Replies

3252 Views

Last post by xiaolin wang
19 Dec 2016, 09:30
PE-DFT calculations with GSPOL

Last post by Addiw7 « 18 Dec 2016, 12:40
Replies: 2
by Addiw7 » 18 Dec 2016, 09:51

2 Replies

544 Views

Last post by Addiw7
18 Dec 2016, 12:40
MEMCHK ERROR, not a valid memget id in work

Last post by ankit7540 « 16 Dec 2016, 03:45
Replies: 4
by ankit7540 » 09 Dec 2016, 05:57

4 Replies

3420 Views

Last post by ankit7540
16 Dec 2016, 03:45
Simultaneous calculations of OPA and TPA transition moments.

Last post by Addiw7 « 15 Dec 2016, 11:35
Replies: 2
by Addiw7 » 08 Apr 2016, 08:03

2 Replies

4455 Views

Last post by Addiw7
15 Dec 2016, 11:35
PE-DFT calculations do not proceed beyond input processing

Last post by Addiw7 « 14 Dec 2016, 17:50
Replies: 3
by Addiw7 » 14 Dec 2016, 16:58

3 Replies

705 Views

Last post by Addiw7
14 Dec 2016, 17:50
error_run

Last post by taylor « 09 Dec 2016, 13:07
Replies: 6
by Bhattacharyya » 06 Dec 2016, 16:37

6 Replies

912 Views

Last post by taylor
09 Dec 2016, 13:07
Two-photon absorption units

Last post by nanhuayuipc « 03 Dec 2016, 18:51
Replies: 6
by MarcoMarazzi » 04 Nov 2016, 17:19

6 Replies

5310 Views

Last post by nanhuayuipc
03 Dec 2016, 18:51
run error

Last post by taylor « 29 Nov 2016, 09:13
Replies: 1
by haider » 29 Nov 2016, 08:06

1 Replies

455 Views

Last post by taylor
29 Nov 2016, 09:13
Quadratic response calculation

Last post by xiaolin wang « 26 Nov 2016, 03:35
Replies: 21
by eliezer » 12 Apr 2016, 12:49

21 Replies

11545 Views

Last post by xiaolin wang
26 Nov 2016, 03:35
Wrong number of electrons in DFTINT

Last post by xiongyan21 « 22 Nov 2016, 13:32
Replies: 9
by ajs1 » 10 May 2016, 12:20

9 Replies

6709 Views

Last post by xiongyan21
22 Nov 2016, 13:32
Simple calculation on He doesn't converge

Last post by xiongyan21 « 21 Nov 2016, 16:40
Replies: 5
by ajs1 » 16 Nov 2016, 13:12

5 Replies

2920 Views

Last post by xiongyan21
21 Nov 2016, 16:40
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

1932 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

1718 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

9202 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

1393 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

1367 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

1533 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

2020 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

2396 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

2008 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

1510 Views

Last post by lestrange
14 Sep 2016, 13:16

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