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odd error 2016.2

Last post by michaljz « 28 Jun 2017, 11:27
Posted in Running DALTON

by michaljz » 28 Jun 2017, 11:27 » in Running DALTON

0 Replies

35 Views

Last post by michaljz
28 Jun 2017, 11:27
Orbital contributions-chemical shielding

Last post by sulfur « 16 Jun 2017, 14:11
Posted in Running DALTON

by sulfur » 16 Jun 2017, 14:11 » in Running DALTON

0 Replies

143 Views

Last post by sulfur
16 Jun 2017, 14:11
DALTON setup script fails to run with Python 3

Last post by ankit7540 « 10 Jun 2017, 14:36
Posted in Installing Dalton

by ankit7540 » 10 Jun 2017, 14:36 » in Installing Dalton

0 Replies

111 Views

Last post by ankit7540
10 Jun 2017, 14:36
Reason: Not enough memory to construct T2TP in CC3_OMEG

Last post by arunpal « 09 Jun 2017, 22:28
Posted in Running DALTON

by arunpal » 09 Jun 2017, 22:28 » in Running DALTON

0 Replies

87 Views

Last post by arunpal
09 Jun 2017, 22:28
Segmentation Fault when running DEC with LSDALTON

Last post by jgamez « 23 May 2017, 14:35
Posted in Running LSDALTON

by jgamez » 23 May 2017, 14:35 » in Running LSDALTON

0 Replies

121 Views

Last post by jgamez
23 May 2017, 14:35
Request to download Dalton 2015 version

Last post by particula94 « 22 May 2017, 04:13
Posted in Running DALTON

by particula94 » 22 May 2017, 04:13 » in Running DALTON

0 Replies

192 Views

Last post by particula94
22 May 2017, 04:13
A strange problem about --blas and --lapack in setup script

Last post by lyzhao « 14 May 2017, 05:23
Posted in Installing Dalton

by lyzhao » 14 May 2017, 05:23 » in Installing Dalton

0 Replies

133 Views

Last post by lyzhao
14 May 2017, 05:23
Problem in calculation of zfs using density functional theory

Last post by lopa « 31 Mar 2017, 13:49
Posted in Running DALTON

by lopa » 31 Mar 2017, 13:49 » in Running DALTON

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
Posted in Running DALTON

by tteodoro » 30 Mar 2017, 09:18 » in Running DALTON

0 Replies

196 Views

Last post by tteodoro
30 Mar 2017, 09:18
How to calculate spin-orbit matrix elements

Last post by cassie « 23 Mar 2017, 13:10
Posted in Running DALTON

by cassie » 23 Mar 2017, 13:10 » in Running DALTON

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
Posted in Running DALTON

by Addiw7 » 11 Jan 2017, 20:34 » in Running DALTON

0 Replies

442 Views

Last post by Addiw7
11 Jan 2017, 20:34
MPI Run Encounters gethostbyname failed

Last post by xiongyan21 « 18 Dec 2016, 04:30
Posted in Installing Dalton

by xiongyan21 » 18 Dec 2016, 04:30 » in Installing Dalton

0 Replies

480 Views

Last post by xiongyan21
18 Dec 2016, 04:30
Primary orbitals are deleted during canonical orthonormaliza

Last post by baharehbamdad « 24 Oct 2016, 16:11
Posted in Running DALTON

by baharehbamdad » 24 Oct 2016, 16:11 » in Running DALTON

0 Replies

1393 Views

Last post by baharehbamdad
24 Oct 2016, 16:11
444 Dalton2016 licences

Last post by hjaaj « 23 Sep 2016, 08:26
Posted in Announcements

by hjaaj » 23 Sep 2016, 08:26 » in Announcements

0 Replies

7513 Views

Last post by hjaaj
23 Sep 2016, 08:26
Input for GASCI wave function

Last post by lestrange « 14 Sep 2016, 13:16
Posted in Running DALTON

by lestrange » 14 Sep 2016, 13:16 » in Running DALTON

0 Replies

1510 Views

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

Last post by liuzhencc « 08 Sep 2016, 15:49
Posted in Running DALTON

by liuzhencc » 08 Sep 2016, 15:49 » in Running DALTON

0 Replies

1421 Views

Last post by liuzhencc
08 Sep 2016, 15:49
cc3-f12

Last post by liuzhencc « 03 Sep 2016, 06:53
Posted in General discussions

by liuzhencc » 03 Sep 2016, 06:53 » in General discussions

0 Replies

1008 Views

Last post by liuzhencc
03 Sep 2016, 06:53
Calculation of spin-orbit coupling constant with PCM

Last post by lopa « 30 Aug 2016, 11:49
Posted in Running DALTON

by lopa » 30 Aug 2016, 11:49 » in Running DALTON

0 Replies

1624 Views

Last post by lopa
30 Aug 2016, 11:49
how to use lc-wpbe in dalton

Last post by qingchu « 02 Aug 2016, 08:55
Posted in Running DALTON

by qingchu » 02 Aug 2016, 08:55 » in Running DALTON

0 Replies

1651 Views

Last post by qingchu
02 Aug 2016, 08:55
Dalton 2016.2

Last post by hjaaj « 12 Jul 2016, 16:41
Posted in Announcements

by hjaaj » 12 Jul 2016, 16:41 » in Announcements

0 Replies

3773 Views

Last post by hjaaj
12 Jul 2016, 16:41
250 Dalton licences

Last post by hjaaj « 07 May 2016, 08:26
Posted in Announcements

by hjaaj » 07 May 2016, 08:26 » in Announcements

0 Replies

4782 Views

Last post by hjaaj
07 May 2016, 08:26
Dalton2016.1

Last post by hjaaj « 07 Apr 2016, 16:08
Posted in Announcements

by hjaaj » 07 Apr 2016, 16:08 » in Announcements

0 Replies

2432 Views

Last post by hjaaj
07 Apr 2016, 16:08
Compiling dalton2016 with intel 16.0.2 20160204

Last post by sonco « 04 Apr 2016, 15:08
Posted in Installing Dalton

by sonco » 04 Apr 2016, 15:08 » in Installing Dalton

0 Replies

3033 Views

Last post by sonco
04 Apr 2016, 15:08
Dalton on ARM (Raspberry Pi 3): low-hanging fruit

Last post by taylor « 31 Mar 2016, 11:21
Posted in Installing Dalton

by taylor » 31 Mar 2016, 11:21 » in Installing Dalton

0 Replies

3852 Views

Last post by taylor
31 Mar 2016, 11:21
NCCDST/NCCFST error

Last post by silvio « 24 Feb 2016, 15:10
Posted in Running DALTON

by silvio » 24 Feb 2016, 15:10 » in Running DALTON

0 Replies

1283 Views

Last post by silvio
24 Feb 2016, 15:10
Damping of TPA cross section

Last post by Zeljka.San « 22 Jan 2016, 10:56
Posted in Running DALTON

by Zeljka.San » 22 Jan 2016, 10:56 » in Running DALTON

0 Replies

1655 Views

Last post by Zeljka.San
22 Jan 2016, 10:56
Error in Two-Photon Transition Moments with CC3

Last post by haettig « 17 Jan 2016, 22:02
Posted in Bug reports

by haettig » 17 Jan 2016, 22:02 » in Bug reports

0 Replies

2655 Views

Last post by haettig
17 Jan 2016, 22:02
Is there any new implementation of TPA in Dalton?

Last post by Zeljka.San « 07 Jan 2016, 09:06
Posted in Running DALTON

by Zeljka.San » 07 Jan 2016, 09:06 » in Running DALTON

0 Replies

2129 Views

Last post by Zeljka.San
07 Jan 2016, 09:06
Why the phosphorescence lifetime is scaled by 3?

Last post by zork « 28 Dec 2015, 03:40
Posted in Bug reports

by zork » 28 Dec 2015, 03:40 » in Bug reports

0 Replies

2859 Views

Last post by zork
28 Dec 2015, 03:40
NEVPT2 Cubic Response

Last post by kaushikhatua « 24 Dec 2015, 03:37
Posted in Running DALTON

by kaushikhatua » 24 Dec 2015, 03:37 » in Running DALTON

0 Replies

1550 Views

Last post by kaushikhatua
24 Dec 2015, 03:37
Compilation of DALTON2016.0 on OS X EI Capitan 10.11.2 OK

Last post by xiongyan21 « 23 Dec 2015, 15:31
Posted in Installing Dalton

by xiongyan21 » 23 Dec 2015, 15:31 » in Installing Dalton

0 Replies

3022 Views

Last post by xiongyan21
23 Dec 2015, 15:31
MPI Compilation of LSDALTON in DALTON2015.1 Failed

Last post by xiongyan21 « 20 Dec 2015, 03:41
Posted in Installing Dalton

by xiongyan21 » 20 Dec 2015, 03:41 » in Installing Dalton

0 Replies

3069 Views

Last post by xiongyan21
20 Dec 2015, 03:41
Empirical DFT

Last post by kaushikhatua « 25 Nov 2015, 17:46
Posted in Running DALTON

by kaushikhatua » 25 Nov 2015, 17:46 » in Running DALTON

0 Replies

1592 Views

Last post by kaushikhatua
25 Nov 2015, 17:46
Garphical user interface (GUI)

Last post by saisudhakar « 17 Nov 2015, 12:17
Posted in General discussions

by saisudhakar » 17 Nov 2015, 12:17 » in General discussions

0 Replies

2530 Views

Last post by saisudhakar
17 Nov 2015, 12:17
two-photon transition strength/(S_{0f}

Last post by bnikoobakht « 14 Oct 2015, 09:48
Posted in Running DALTON

by bnikoobakht » 14 Oct 2015, 09:48 » in Running DALTON

0 Replies

2498 Views

Last post by bnikoobakht
14 Oct 2015, 09:48
ccsd frequency

Last post by xjamesmao « 29 Sep 2015, 03:18
Posted in Running DALTON

by xjamesmao » 29 Sep 2015, 03:18 » in Running DALTON

0 Replies

2199 Views

Last post by xjamesmao
29 Sep 2015, 03:18
MCSCF EXCITA problem

Last post by frj « 22 Sep 2015, 08:40
Posted in Bug reports

by frj » 22 Sep 2015, 08:40 » in Bug reports

0 Replies

3849 Views

Last post by frj
22 Sep 2015, 08:40
SAPT_Dalton

Last post by tt3 « 09 Aug 2015, 20:12
Posted in Running DALTON

by tt3 » 09 Aug 2015, 20:12 » in Running DALTON

0 Replies

2011 Views

Last post by tt3
09 Aug 2015, 20:12
DALTON AND RATE OF CHEMICAL REACTIONS

Last post by Rintintin « 20 Jul 2015, 19:15
Posted in Feature suggestions

by Rintintin » 20 Jul 2015, 19:15 » in Feature suggestions

0 Replies

2811 Views

Last post by Rintintin
20 Jul 2015, 19:15
2015.1 patch

Last post by bast « 20 Jul 2015, 13:05
Posted in Announcements

by bast » 20 Jul 2015, 13:05 » in Announcements

0 Replies

3991 Views

Last post by bast
20 Jul 2015, 13:05
Excited state characterization by default

Last post by danielhfriese « 22 May 2015, 08:25
Posted in Feature suggestions

by danielhfriese » 22 May 2015, 08:25 » in Feature suggestions

0 Replies

3034 Views

Last post by danielhfriese
22 May 2015, 08:25
Trouble with NUMDRV directive - cubic force field

Last post by Gheghi « 14 Apr 2015, 11:20
Posted in Running DALTON

by Gheghi » 14 Apr 2015, 11:20 » in Running DALTON

0 Replies

1867 Views

Last post by Gheghi
14 Apr 2015, 11:20
Dalton licences auto system need to be fixed?

Last post by lyzhao « 24 Feb 2015, 14:10
Posted in General discussions

by lyzhao » 24 Feb 2015, 14:10 » in General discussions

0 Replies

2685 Views

Last post by lyzhao
24 Feb 2015, 14:10
RSPRED: EIGENVALUE EQUATION NOT CONVERGED

Last post by marpet « 02 Feb 2015, 10:35
Posted in Running DALTON

by marpet » 02 Feb 2015, 10:35 » in Running DALTON

0 Replies

1739 Views

Last post by marpet
02 Feb 2015, 10:35
pair densities in Dalton/lsDalton

Last post by periodic « 22 Jan 2015, 13:13
Posted in Running DALTON

by periodic » 22 Jan 2015, 13:13 » in Running DALTON

0 Replies

1871 Views

Last post by periodic
22 Jan 2015, 13:13
Can we put three things together to reproduce the hyperfine

Last post by xiongyan21 « 22 Jan 2015, 05:30
Posted in Running DALTON

by xiongyan21 » 22 Jan 2015, 05:30 » in Running DALTON

0 Replies

1850 Views

Last post by xiongyan21
22 Jan 2015, 05:30
excitation using cc2-----(cis(D))

Last post by haider098 « 14 Jan 2015, 16:59
Posted in Running DALTON

by haider098 » 14 Jan 2015, 16:59 » in Running DALTON

0 Replies

2109 Views

Last post by haider098
14 Jan 2015, 16:59
Getting 2-electron-integrals

Last post by Mats « 10 Nov 2014, 16:38
Posted in Running DALTON

by Mats » 10 Nov 2014, 16:38 » in Running DALTON

0 Replies

1873 Views

Last post by Mats
10 Nov 2014, 16:38
geometry optimization in excited state

Last post by vitoversace « 03 Nov 2014, 00:55
Posted in Running DALTON

by vitoversace » 03 Nov 2014, 00:55 » in Running DALTON

0 Replies

1988 Views

Last post by vitoversace
03 Nov 2014, 00:55
MCSCF frozen core orbitals convergence

Last post by tranvantan « 24 Oct 2014, 10:42
Posted in Running DALTON

by tranvantan » 24 Oct 2014, 10:42 » in Running DALTON

0 Replies

1956 Views

Last post by tranvantan
24 Oct 2014, 10:42

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