Search found 17 matches

by Bernd S.
16 Jun 2016, 06:29
Forum: Feature suggestions
Topic: Condensed Fukui Function, Reactivity Index
Replies: 6
Views: 26471

Re: Condensed Fukui Function, Reactivity Index

Well, just implement it. Nobody will object ...
by Bernd S.
07 Jun 2016, 20:24
Forum: Running Dalton
Topic: problem running 64-bit integer Dalton2016
Replies: 6
Views: 12451

Re: problem running 64-bit integer Dalton2016

Some people advice to simply not to try DFT with 64-bit. From my personal experience it is more like avoiding DFT. Wave function based methods need more computer time, when it become multiconfigurational you really need to know what you are actually doing, but you sit at the helm.
by Bernd S.
01 May 2016, 09:57
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 11941

Re: Phosphorescence lifetime formula used in dalton.

A factor of 50 in the lifetimes doesn't sound to me like a major headache. In my humble opinion it makes much more sense to look at a sequence of compounds with, e.g. , substituting along the series of halides and looking at that effect with experiment as well. I most likely should never apply for a...
by Bernd S.
29 Apr 2016, 14:28
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 11941

Re: Phosphorescence lifetime formula used in dalton.

Well, I would be more worried if the calculated lifetime was much shorter than the measured one. Perhaps you should think about some competing relaxation pathes. For example, lifetimes may depend drastically on a solvent and changing from H2O to D2O can increase the lifetime by orders of magnitude.
by Bernd S.
21 Apr 2016, 16:00
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 46128

Re: Calculating spin-orbit matrix elements

The MNF calculation was according to the attached output still using PP and the related basis set on Te. Please to the calculation once with DOUGLAS-KROLL and ANO-RCC basis sets. Even VDZP quality should give some pretty good idea about the SO-matrix elements.
by Bernd S.
19 Apr 2016, 16:58
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 46128

Re: Calculating spin-orbit matrix elements

I honestly haven't followed the implementation of PP-SO operators over the years, so I cannot give any advice. From approximately twenty years working on and with SO-MNF I can say it is only completely off for very pathological cases.
by Bernd S.
19 Apr 2016, 16:39
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 46128

Re: Calculating spin-orbit matrix elements

In combination with DKH Dalton should switch to the according MNF-SO using Foldy-Wuithuysen instead of Breit-Pauli, so Björn's basis sets should be a fair choice to get some reasonable treatment of the mainly Te-centred SO effects.
by Bernd S.
19 Apr 2016, 16:04
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 46128

Re: Calculating spin-orbit matrix elements

Pete correctly spotted the trouble maker. NEVER combine PP with MNF-SO or a more general SO like Breit-Pauli as the nodal structure of the orbitals is just wrong and the screening core orbitals are missing.
by Bernd S.
18 Apr 2016, 11:58
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 46128

Re: Calculating spin-orbit matrix elements

What system is it and what are the basis sets? Such cut out pieces are pretty useless. There are good reasons to allow arrachments of the full information.
by Bernd S.
02 Mar 2016, 14:17
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13612

Re: Exit code 2 (bad value during floating point read)

Oops, no offense meant Pete, I know your fully capable of using CASSCF correctly and CAS (12/14) is a fair choice to get most included with reasoanble effort, I am fully with you on that point. I simply wantetd to point out that the CAS(8/8) is doubtful and one reason such calculations regulary show...
by Bernd S.
02 Mar 2016, 13:17
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13612

Re: Exit code 2 (bad value during floating point read)

I dare to disagree on the CAS to be reasonable. Having an orbital with occupation 1.992822654 in the active space is a clear indication of something to be fishy. Some counting by hand actually suggests a CAS (8/9) with the active orbitals being the 2p on C and the 2s on Li and Be. As much occupation...
by Bernd S.
03 Oct 2015, 11:19
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 48920

Re: Windows 10

Apologies for entering the discussion at such a late time: I see two main points of view: 1. We do this as a spare-time job so be happy with what we give you 2. Newbies read it works on whatever machine .. Perhaps the advertisement should become more honest and indicate which hardware / software ver...
by Bernd S.
23 Apr 2015, 08:46
Forum: Running Dalton
Topic: How to calculate phosphorescence and spin-orbit coupling
Replies: 7
Views: 8632

Re: How to calculate phosphorescence and spin-orbit coupling

ADF should be able to do it with TD-DFT including SO-coupling either from the beginning or as a perturbation.
by Bernd S.
22 Apr 2015, 16:06
Forum: Running Dalton
Topic: How to calculate phosphorescence and spin-orbit coupling
Replies: 7
Views: 8632

Re: How to calculate phosphorescence and spin-orbit coupling

Peter has summed up already a lot of important points but I dare to add one more: For a Pt complex you need to include relativity in some form and in case you go for the cheap way by using a pseudo-potential the spin-orbit integrals provided by DALTON will not be generated with the correct Hamiltoni...
by Bernd S.
23 Feb 2015, 11:29
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 26624

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

I use cmake from www.cmake.org and the patch at least partially helps. Thanks Magnus!

Esp. many DFT tests fail when I configure as posted above. But at least some tests finally pass :-)
by Bernd S.
19 Feb 2015, 23:14
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 26624

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

Hii Radovan,

there is still something fishy. I attach my installation script as well as output from configure and make. Perhaps some second underscore issue?

Best,

Bernd
by Bernd S.
19 Feb 2015, 16:43
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 26624

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

There seems to be another problem as it doesn't work with the compilers and libraries I used with DALTON 2013: GCC_VERSION=4.6.4 MPI_VERSION=openmpi-1.4.5 MATH_ROOT=/opt/ATLAS/3.10.1/lib ../setup --mpi --int64 --blas auto --lapack auto -D BLAS_TYPE=ATLAS -D LAPACK_TYPE=ATLAS Best, Bernd P.S.: is ls-...