Search found 395 matches

by taylor
15 Sep 2018, 04:35
Forum: Running Dalton
Topic: Calculating hyperfine structure constants for first EXCITED state of a diatomic
Replies: 9
Views: 253

Re: Calculating hyperfine structure constants for first EXCITED state of a diatomic

You also need to be aware that there are very considerable "core polarization" and core correlation effects in alkali-metal dimers, especially with heavier alkali metals. I am less optimistic that MCSCF will do well for these properties because such effects must be important near the nuclei. This is...
by taylor
16 Jul 2018, 02:41
Forum: Bug reports
Topic: Molden input file in Jmol
Replies: 0
Views: 295

Molden input file in Jmol

I have encountered what is at least an idiosyncrasy, if not some type of bug, when reading the Molden input file generated by a Dalton run into Jmol. (I do this because the MO display is much nicer in Jmol than in Molden). If the file generated by Dalton contains a [GEOCONV] section, listing the ene...
by taylor
29 Jun 2018, 04:37
Forum: Installing Dalton
Topic: Compilation problems - cannot open source file "bits/c++config.h"
Replies: 3
Views: 563

Re: Compilation problems - cannot open source file "bits/c++config.h"

When you post outputs, could you please upload the files, or perhaps format them as code fragments? In a long posting of the form <some output> Interspersed user comment <some more output> it is easy to miss the comments! It looks like some compiler/version mismatch(es) here. The c++configs.h file i...
by taylor
02 Apr 2018, 12:58
Forum: Running Dalton
Topic: Problems obtaining g-tensor in MCSCF calculation
Replies: 1
Views: 668

Re: Problems obtaining g-tensor in MCSCF calculation

First, if you would like to have exact tetrahedral symmetry, a better specification is to use D 2 symmetry. In this case you would specify Generators=2 XY XZ to impose two-fold rotational symmetry around (respectively) the z and the y axis. Two-fold rotation around the x axis is then generated autom...
by taylor
20 Dec 2016, 08:13
Forum: Running Dalton
Topic: Error running DFT : Segmentation fault
Replies: 4
Views: 2516

Re: Error running DFT : Segmentation fault

Unfortunately a SIGSEGV does not always mean a segmentation fault: various compilers/systems use some error labels as a general message (this can happen when Dalton internally calls an abort through its own routine, say if an input error is detected, although I do not think that is happening in this...
by taylor
19 Dec 2016, 14:10
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 9250

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

Just checking, is this a Dalton build problem? Or a GAMESS build problem on Windows HPC server, which it seemed you already had working? This is the Dalton mailing list! It is not the MPI mailing list, it is not the Mac OS mailing list, it is not the GAMESS mailing list, and it is not the Windows HP...
by taylor
17 Dec 2016, 08:36
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 9250

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

I admit now to be absolutely baffled! Are you telling us that Dalton built successfully? You post about MPI problems and then ignore responses: if this is all fixed it would be good to know! How is Xcode relevant to a Dalton build? Dalton/LSDalton relies on a compiler and a library/software stack fo...
by taylor
17 Dec 2016, 05:46
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 9250

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

What part of the header to this forum "please post your output file(s)" is not clear? Please do not assume that excerpting things you think are significant necessarily includes all the things that are, to an expert, significant! Further, pasting things into a posting body invariably produces a malfo...
by taylor
16 Dec 2016, 12:08
Forum: Installing Dalton
Topic: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2
Replies: 14
Views: 9164

Re: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2

I am not an LSDalton developer, nor even an expert. But I don't understand what you are trying to tell us here. Do you have a problem with the current version of the code (not 2015!) on your current platform? If you do , I think only someone with that same software stack will be able to help, and ma...
by taylor
15 Dec 2016, 11:45
Forum: Running Dalton
Topic: MEMCHK ERROR, not a valid memget id in work
Replies: 4
Views: 5403

Re: MEMCHK ERROR, not a valid memget id in work

I hesitate to post here but I have no other communications channel. You PM'ed me, which is fine, but when I try to reply it says you have PMs turned off. So I cannot send my reply. Please either turn PMs on (via user control panel) or PM me a regular Email and I will use that instead. No criticism h...
by taylor
15 Dec 2016, 05:15
Forum: Installing Dalton
Topic: LSDalton compilation problem
Replies: 3
Views: 2705

Re: LSDalton compilation problem

I second Thomas's suggestion. I replied to a posting ages ago where someone had a problem and there was some request for a quad precision library (something that is not only not needed but highly undesirable from a performance point of view!). This general issue was discussed in a (non-Dalton contex...
by taylor
14 Dec 2016, 14:23
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 9250

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

A solution that we use at home for this sort of thing, but which may not be available to you (and may not be available to install Mac OS anyway --- I've never tried because I have no need in this context) is to use virtual machines (VMs). This lets you test systems, software releases, libraries, com...
by taylor
14 Dec 2016, 14:09
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 9250

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

I fear this response may sound unsympathetic, but to me the solution is obvious. The Dalton/LSDalton code has remained exactly the same as what you were running before, yes? In that case your "system/software upgrade" has broken something. I cannot see how it can be a Dalton/LSDalton problem if some...
by taylor
14 Dec 2016, 11:28
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 9250

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

Since I do not compile on my Mac I don't have an immediate answer (and because I believe that all recent Mac OS releases suck I am anyway still on Mountain Lion...). But my first question is if you don't build parallel, that is, you invoke a purely single-processor build, does it build? If so your g...
by taylor
12 Dec 2016, 13:27
Forum: General discussions
Topic: About hessian matrix printed out by .HESPUN
Replies: 2
Views: 4133

Re: About hessian matrix printed out by .HESPUN

I think that the last block of numbers should be the (presumably converged, if you are doing an optimization --- hard to know without your output file...) molecular geometry. In an optimization, at steps that are not a stationary point if I remember correctly the program will also write the molecula...
by taylor
09 Dec 2016, 13:07
Forum: Running Dalton
Topic: error_run
Replies: 6
Views: 3107

Re: error_run

Thanks for this! Good idea and I appreciate you thinking about me...

Best regards
Pete
by taylor
07 Dec 2016, 08:04
Forum: Running Dalton
Topic: error_run
Replies: 6
Views: 3107

Re: error_run

I am happy to congratulate Kenneth on his telepathic skills --- he's always been a bright lad! But I would point out that had you posted the actual output, truncated as it seemed to be to you, it would have been immediately obvious that there was an error in the input processing, because basically t...
by taylor
06 Dec 2016, 17:13
Forum: Running Dalton
Topic: error_run
Replies: 6
Views: 3107

Re: error_run

And looking at the output file, that you posted, consistent with the suggestions at the head of this forum and the repeated (although obviously ignored...) requests here I can see, oh.... POST YOUR OUTPUT FILE! Then those of us who want to help can see what we might be trying to help with! Saying he...
by taylor
29 Nov 2016, 09:13
Forum: Running Dalton
Topic: run error
Replies: 1
Views: 1328

Re: run error

You seem to be unaware of some of the features/constraints of Dalton that are documented comprehensively in the manual. Namely, at the coupled-cluster level (with any CC method, from CCS up through CC3) Dalton can only treat closed-shell systems. If you have an interest in triplet states it is possi...
by taylor
28 Nov 2016, 08:03
Forum: Running Dalton
Topic: run error
Replies: 9
Views: 5441

Re: run error

I am pretty sure that there is some requirement that open-shell DFT calculations must be run using .DIRECT (or .PARALLEL, which automatically switches on .DIRECT). While closed-shell calculations can be run using .DIRECT this is not a requirement. In future, could you please post your output file! I...
by taylor
23 Nov 2016, 08:59
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 16451

Re: Quadratic response calculation

Olav has already solved your problem for you, although of course learning that there is no mechanism for computing spin-forbidden matrix elements between Sn and Tn may not be the answer you had hoped for. But let me add one thing. If your molecule(s) of interest has some spatial symmetry then it may...
by taylor
19 Nov 2016, 11:21
Forum: Running Dalton
Topic: Simple calculation on He doesn't converge
Replies: 5
Views: 4568

Re: Simple calculation on He doesn't converge

I rarely use Dalton for DFT calculations and there are a number of options specified in your input I am unfamiliar with. But it is difficult to see what can be causing problems with such an elementary-seeming calculation! And clearly, given Yan's calculation, there is something that is machine/compi...
by taylor
03 Oct 2016, 14:06
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 42
Views: 29994

Re: Calculating spin-orbit matrix elements

This (Olav) certainly clarifies what I already thought had been posted about spin-orbit and ECPs and heavy elements. But just out of interest (because I do very few fine-structure calculations, and even fewer heavy elements) what is the best procedure for someone who (say) wants to do calculations o...
by taylor
30 Sep 2016, 15:14
Forum: Installing Dalton
Topic: Windows 7 installing problem
Replies: 1
Views: 3909

Re: Windows 7 installing problem

To the best of my knowledge there is no Dalton build for Windows. If you run Cygwin (which you don't appear to be using?) you may be in with a chance. I rather thought we made this clear in the website/documentation? You need a Linux system, which you may be able to run in a virtual machine under Wi...
by taylor
27 Sep 2016, 14:38
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 42
Views: 29994

Re: Calculating spin-orbit matrix elements

I am not an expert in these sorts of calculations, but I am pretty sure, based on previous postings, more expert people like Bernd Schimmelpfennig or Olav Vahtras would say that it is not reasonable to use an effective spin-orbit method like AMFI with conventional ECPs. Because the latter were param...