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

15121 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

12850 Views

Last post by arnfinn
28 Aug 2013, 12:42
DSCF error termination at 'Dispersion Energy Correction'

Last post by reinholdt « 20 Dec 2020, 19:40
Replies: 5
by Saruti » 01 Dec 2020, 12:27

5 Replies

4505 Views

Last post by reinholdt
20 Dec 2020, 19:40
Problem with RECL on ABACUS.GDI

Last post by sauer « 16 Dec 2020, 16:17
Replies: 3
by sauer » 09 Dec 2020, 16:01

3 Replies

2002 Views

Last post by sauer
16 Dec 2020, 16:17
What is the maximum record length on direct access files?

Last post by sauer « 12 Dec 2020, 00:36

by sauer » 12 Dec 2020, 00:36

0 Replies

3006 Views

Last post by sauer
12 Dec 2020, 00:36
C-Atom

Last post by cymantren « 07 Dec 2020, 09:53
Replies: 2
by cymantren » 03 Dec 2020, 09:45

2 Replies

1856 Views

Last post by cymantren
07 Dec 2020, 09:53
Readin MOs

Last post by cymantren « 03 Dec 2020, 09:57

by cymantren » 03 Dec 2020, 09:57

0 Replies

3096 Views

Last post by cymantren
03 Dec 2020, 09:57
Unexpected property symmetry error while computing NICS values

Last post by salamander « 27 Nov 2020, 17:33

by salamander » 27 Nov 2020, 17:33

0 Replies

3064 Views

Last post by salamander
27 Nov 2020, 17:33
No. of occ. orb. > total no. of orb.

Last post by hjaaj « 23 Nov 2020, 19:52
Replies: 3
by pandey28 » 23 Nov 2020, 05:12

3 Replies

2085 Views

Last post by hjaaj
23 Nov 2020, 19:52
Which test illustrates SHG calculation in Dalton

Last post by xiongyan21 « 23 Nov 2020, 12:04
Replies: 44
by xiongyan21 » 14 Feb 2020, 04:53
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2
44 Replies

32947 Views

Last post by xiongyan21
23 Nov 2020, 12:04
What causes the warnings in one kind of ECD calculation but not in another

Last post by xiongyan21 « 23 Nov 2020, 10:39
Replies: 6
by hjaaj » 06 Oct 2020, 14:38

6 Replies

3878 Views

Last post by xiongyan21
23 Nov 2020, 10:39
Manual says .DFTTHR takes 2 values, but needs 3

Last post by hjaaj « 21 Nov 2020, 08:59
Replies: 1
by aba » 05 Nov 2020, 10:56

1 Replies

1512 Views

Last post by hjaaj
21 Nov 2020, 08:59
About Orbital reordering

Last post by woozino « 18 Nov 2020, 13:41
Replies: 6
by woozino » 13 Nov 2020, 09:00

6 Replies

3334 Views

Last post by woozino
18 Nov 2020, 13:41
m06-l functional

Last post by anna_ « 04 Nov 2020, 11:37

by anna_ » 04 Nov 2020, 11:37

0 Replies

3125 Views

Last post by anna_
04 Nov 2020, 11:37
MCSCF Magnetically Induced Current Density (MICD)

Last post by sanerdor « 31 Oct 2020, 12:44

by sanerdor » 31 Oct 2020, 12:44

0 Replies

4297 Views

Last post by sanerdor
31 Oct 2020, 12:44
Do Gaussian and Dalton define functional and basis set the same?

Last post by wanghong « 29 Oct 2020, 07:46
Replies: 2
by wanghong » 28 Oct 2020, 13:30

2 Replies

2266 Views

Last post by wanghong
29 Oct 2020, 07:46
Problems with Constraint function.

Last post by hjaaj « 25 Oct 2020, 23:27
Replies: 1
by DaniBajac » 21 Oct 2020, 14:49

1 Replies

2084 Views

Last post by hjaaj
25 Oct 2020, 23:27
Excited states permanent dipoles CCSD

Last post by mmondelo « 25 Oct 2020, 22:23

by mmondelo » 25 Oct 2020, 22:23

0 Replies

3946 Views

Last post by mmondelo
25 Oct 2020, 22:23
Wrong number of electrons in DFTINT

Last post by hjaaj « 14 Oct 2020, 20:14
Replies: 10
by ajs1 » 10 May 2016, 12:20

10 Replies

18757 Views

Last post by hjaaj
14 Oct 2020, 20:14
Molden inp files not showing symmetry

Last post by rlt92 « 10 Oct 2020, 02:47
Replies: 6
by rlt92 » 03 Oct 2020, 07:03

6 Replies

3841 Views

Last post by rlt92
10 Oct 2020, 02:47
Impression of the A and B matrices of the Polarization Propagator in RPA

Last post by DaniBajac « 06 Oct 2020, 21:30
Replies: 5
by DaniBajac » 01 Oct 2020, 13:03

5 Replies

3089 Views

Last post by DaniBajac
06 Oct 2020, 21:30
Can Dalton calculate oscillator strength

Last post by xiongyan21 « 06 Oct 2020, 11:38
Replies: 54
by xiongyan21 » 10 Jul 2020, 16:03
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2

3
54 Replies

28312 Views

Last post by xiongyan21
06 Oct 2020, 11:38
PCM failure - TOO MANY VERTICES IN TESSERA

Last post by thomasmalcomson « 22 Sep 2020, 10:16

by thomasmalcomson » 22 Sep 2020, 10:16

0 Replies

3759 Views

Last post by thomasmalcomson
22 Sep 2020, 10:16
LUCITA calculation

Last post by cymantren « 20 Sep 2020, 11:25
Replies: 3
by cymantren » 13 Sep 2020, 07:47

3 Replies

3062 Views

Last post by cymantren
20 Sep 2020, 11:25
*CUBE keyword not working

Last post by magnus « 18 Sep 2020, 13:02
Replies: 1
by xueshan2020 » 18 Sep 2020, 11:50

1 Replies

1759 Views

Last post by magnus
18 Sep 2020, 13:02
Potential energy curve of O2

Last post by xiongyan21 « 18 Sep 2020, 10:03
Replies: 5
by jesper » 23 May 2017, 15:08

5 Replies

7797 Views

Last post by xiongyan21
18 Sep 2020, 10:03
Can Dalton report real and imagenary components of the dipole matrix elements?

Last post by hjaaj « 14 Sep 2020, 19:50
Replies: 5
by rlt92 » 08 Sep 2020, 02:06

5 Replies

5018 Views

Last post by hjaaj
14 Sep 2020, 19:50
QR-DFT cross-section equation

Last post by hjaaj « 06 Sep 2020, 14:26
Replies: 1
by thomasmalcomson » 04 Sep 2020, 10:40

1 Replies

4069 Views

Last post by hjaaj
06 Sep 2020, 14:26
vib analysis + mp2 + optimize: beginners questions.

Last post by magnus « 04 Sep 2020, 16:18
Replies: 2
by permeakra » 09 Aug 2020, 15:34

2 Replies

2927 Views

Last post by magnus
04 Sep 2020, 16:18
NMR calculation of Si(CH3)4 not converged

Last post by xiongyan21 « 03 Sep 2020, 03:40
Replies: 38
by xiongyan21 » 26 Jun 2020, 15:01
1

2
38 Replies

18760 Views

Last post by xiongyan21
03 Sep 2020, 03:40
WALK-IMAGE_Restart

Last post by cymantren « 27 Aug 2020, 18:07
Replies: 11
by cymantren » 08 Aug 2020, 14:52

11 Replies

6241 Views

Last post by cymantren
27 Aug 2020, 18:07
Problems when computing Phosphorescence

Last post by federico2099 « 20 Aug 2020, 19:37
Replies: 2
by federico2099 » 20 Aug 2020, 15:58

2 Replies

1998 Views

Last post by federico2099
20 Aug 2020, 19:37
Is there any way to include several point charges?

Last post by federico2099 « 20 Aug 2020, 19:12
Replies: 2
by federico2099 » 20 Aug 2020, 17:10

2 Replies

1784 Views

Last post by federico2099
20 Aug 2020, 19:12
How to calculate excited state nuclear shielding tensor?

Last post by kennethruud « 19 Aug 2020, 05:40
Replies: 1
by woozino » 19 Aug 2020, 03:57

1 Replies

1805 Views

Last post by kennethruud
19 Aug 2020, 05:40
pbe0 functional

Last post by jtravers70 « 28 Jul 2020, 00:50
Replies: 5
by jtravers70 » 19 May 2019, 20:14

5 Replies

7156 Views

Last post by jtravers70
28 Jul 2020, 00:50
Direct way to perform FCI calculations?

Last post by ststober « 27 Jul 2020, 20:18
Replies: 5
by ststober » 23 Jul 2020, 19:00

5 Replies

3324 Views

Last post by ststober
27 Jul 2020, 20:18
Can Dalton be used to obtain ionization potential

Last post by xiongyan21 « 27 Jul 2020, 03:47
Replies: 2
by xiongyan21 » 24 Jul 2020, 06:30

2 Replies

2365 Views

Last post by xiongyan21
27 Jul 2020, 03:47
Can Dalton use TDDFT to search the geometry of an excited state?

Last post by xiongyan21 « 24 Jul 2020, 07:47
Replies: 5
by xiongyan21 » 21 Jul 2020, 08:24

5 Replies

3300 Views

Last post by xiongyan21
24 Jul 2020, 07:47
Dipole gradients not possible for high spin

Last post by kennethruud « 23 Jul 2020, 22:24
Replies: 1
by cymantren » 23 Jul 2020, 14:36

1 Replies

1750 Views

Last post by kennethruud
23 Jul 2020, 22:24
Singular Matrix

Last post by cymantren « 21 Jul 2020, 07:56
Replies: 10
by cymantren » 16 Jul 2020, 08:36

10 Replies

6221 Views

Last post by cymantren
21 Jul 2020, 07:56
MEMGET ERROR

Last post by wanghong « 11 Jul 2020, 04:14
Replies: 17
by wanghong » 31 May 2019, 04:44

17 Replies

15146 Views

Last post by wanghong
11 Jul 2020, 04:14
Quadrupole Transition Moments CCSD

Last post by mmondelo « 08 Jul 2020, 08:13
Replies: 4
by mmondelo » 06 Jul 2020, 11:28

4 Replies

4172 Views

Last post by mmondelo
08 Jul 2020, 08:13
MCSCF GIAO

Last post by hjaaj « 02 Jul 2020, 21:39
Replies: 2
by ricaaardo » 02 Jul 2020, 05:12

2 Replies

2644 Views

Last post by hjaaj
02 Jul 2020, 21:39
Basis Set Selection for Geometry Optimization

Last post by taylor « 18 Jun 2020, 11:00
Replies: 1
by jayeshjawandhia » 17 Jun 2020, 10:42

1 Replies

2087 Views

Last post by taylor
18 Jun 2020, 11:00
Geometry Optimization for Charged Molecules

Last post by taylor « 17 Jun 2020, 08:43
Replies: 3
by jayeshjawandhia » 16 Jun 2020, 09:40

3 Replies

2851 Views

Last post by taylor
17 Jun 2020, 08:43
Include relativistic energy corrections into geometry optimization

Last post by Vsevolod « 19 May 2020, 16:16
Replies: 2
by Vsevolod » 18 May 2020, 16:22

2 Replies

2548 Views

Last post by Vsevolod
19 May 2020, 16:16
Print Darwin and Mass-velocity corrections for single point run

Last post by Vsevolod « 18 May 2020, 18:55
Replies: 2
by Vsevolod » 18 May 2020, 18:34

2 Replies

2993 Views

Last post by Vsevolod
18 May 2020, 18:55
Seeking suggestions on running MRCI using RAS3 code

Last post by taylor « 18 May 2020, 06:51
Replies: 4
by ankit7540 » 11 May 2020, 11:18

4 Replies

5366 Views

Last post by taylor
18 May 2020, 06:51
Restarting MCSCF calculation with different basis

Last post by ankit7540 « 11 May 2020, 10:35
Replies: 2
by ankit7540 » 08 May 2020, 07:16

2 Replies

4070 Views

Last post by ankit7540
11 May 2020, 10:35
@ Reason: PPST: TOO MANY START VECTORS

Last post by sauer « 20 Apr 2020, 18:35
Replies: 5
by andanian » 16 Apr 2020, 03:12

5 Replies

3970 Views

Last post by sauer
20 Apr 2020, 18:35

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