Search found 457 matches

by taylor
06 Aug 2020, 13:36
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 13

Re: lsdalton 2018 build error - missing xcfun

How did you get the code in the first place, via a git clone? I use (full disclosure: I know less than nothing about git... And I'm not an LSDalton developer, only Dalton.) git clone --recursive https://gitlab.com/dalton/lsdalton.git and I have had trouble in the past with otherwise not getting the ...
by taylor
27 Jul 2020, 13:27
Forum: Running LSDalton
Topic: Triplet state from response calculation
Replies: 2
Views: 85

Re: Triplet state from response calculation

I think the answer is "no", but I am not a developer of LSDalton so I would defer to the experts for a final verdict.

Best regards
Pete
by taylor
25 Jul 2020, 14:10
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 30
Views: 2189

Re: Can Dalton calculate oscillator strength

I would have thought there were one or two references in the Dalton and LSDalton manuals that would cover these matters...

Best regards
Pete
by taylor
25 Jul 2020, 10:02
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 30
Views: 2189

Re: Can Dalton calculate oscillator strength

It will certainly need more operations to run direct, but that does not necessarily make it slower , because there is no input/output, and I/O can be very time-consuming in walltime. I do not understand the assertion that it "may not work if the molecule is complex", because there is nothing about r...
by taylor
25 Jul 2020, 07:21
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 30
Views: 2189

Re: Can Dalton calculate oscillator strength

I admit I am now completely lost as to exactly what it is you want to calculate, but your earlier posting was a DFT response calculation. If that is what you want to do and you are concerned about disk space, surely you can specify .DIRECT in the **DALTON INPUT section?

Best regards
Pete
by taylor
19 Jul 2020, 14:29
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 234

Re: Singular Matrix

If you are not at a stationary point (and as we discussed before, with a geometry given to only two decimals you are not) the program should figure out how to walk downhill to a minimum. You can use .OPTIMIZE, which is relatively economical, or .WALK, which is more computationally demanding but is v...
by taylor
18 Jul 2020, 06:54
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 37
Views: 3018

Re: NMR calculation of Si(CH3)4 not converged

I did not see your additional message that came in while I was writing mine, sorry. I myself used Generators=2 XY XZ to specify D 2 symmetry. Exact T d symmetry is then trivially achieved for the SiC 4 part by putting the single distinct carbon at a point with the same x, y, and z coordinates (and t...
by taylor
18 Jul 2020, 06:30
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 37
Views: 3018

Re: NMR calculation of Si(CH3)4 not converged

The values are irrelevant to your original question, which was that you apparently did not obtain 12 equal hydrogen shieldings. This must reflect some problem with your input, because as you see I do obtain 12 equal shieldings. Since you are unwilling to post your output file, despite multiple reque...
by taylor
17 Jul 2020, 13:02
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 37
Views: 3018

Re: NMR calculation of Si(CH3)4 not converged

For TMS, B3LYP/pcS-1 in CCl 4 (geometry optimized using B3LYP/pc-1, I think) I obtain +--------------------------------+ ! Summary of chemical shieldings ! +--------------------------------+ @1 Definitions from J. Mason, Solid state Nuc. Magn. Res. 2 (1993), 285 @1 London orbitals (GIAOs) has been u...
by taylor
17 Jul 2020, 09:41
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 234

Re: Singular Matrix

If I look at your posted output it has Content of the .mol file ---------------------------- BASIS 6-31G** Title optim TiB5 dublet at 6-31G**/HF C2v Atomtypes=2 Charge=22.0 Atoms=1 Ti 0.00 0.00 1.29 Charge=5.0 Atoms=5 B 0.00 0.00 -3.25 B 0.00 2.67 -2.06 B 0.00 -2.67 -2.06 B 0.00 3.79 0.79 B 0.00 -3....
by taylor
16 Jul 2020, 12:12
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 37
Views: 3018

Re: NMR calculation of Si(CH3)4 not converged

I do not understand why you post the output file of a calculation you say has worked, but you do not post the output file of the calculation (TMS) you have a question about? If the problem is with a TMS calculation, and you want some assistance with this problem, surely the best thing to do is to po...
by taylor
16 Jul 2020, 09:08
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 234

Re: Singular Matrix

This has nothing to do with the type of walk you are doing, I think, because the SCF calculation has not converged, so you have not even reached the geometry optimization step yet. The problem is perhaps that you specify the occupancy as if the point group is of order 4, but the program detects only...
by taylor
07 Jul 2020, 14:46
Forum: Running Dalton
Topic: Quadrupole Transition Moments CCSD
Replies: 4
Views: 976

Re: Quadrupole Transition Moments CCSD

In the output file the user originally attached the required integrals are requested by the input, and they are specifically identified as being calculated in the HERMIT output section. So I think there must be something more complicated happening. I note that for example an error message is WARNING...
by taylor
06 Jul 2020, 08:03
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 6946

Re: MEMGET ERROR

How are you executing this script (i.e., do you run via a queueing system)? Many "interactive" shells, which includes using nohup, have inbuilt limits on resources that can be requested (see, e.g., the ulimit command). But I admit this does not seem very likely here, because your run has memory that...
by taylor
02 Jul 2020, 10:23
Forum: Running Dalton
Topic: MCSCF GIAO
Replies: 2
Views: 345

Re: MCSCF GIAO

From the fact that you speak of orbitals 17, 20, and 21 it would appear you are running without symmetry (presumably you have either turned symmetry off, with the Nosymmetry option, or you have the sort of geometry generated by many builder programs that is nearly-but-not-quite symmetric). My own vi...
by taylor
01 Jul 2020, 16:41
Forum: General discussions
Topic: Periodic boundary condition and calculation of Verdet constant
Replies: 1
Views: 733

Re: Periodic boundary condition and calculation of Verdet constant

The short answer to your question (can Dalton use periodic boundary conditions) is, to the best of my knowledge, no. I believe Trygve's group in Oslo has code (possibly not as part of Dalton) that can handle periodic systems, but this is not part of the current Dalton/LSDalton release. I have no inf...
by taylor
18 Jun 2020, 11:00
Forum: Running Dalton
Topic: Basis Set Selection for Geometry Optimization
Replies: 1
Views: 356

Re: Basis Set Selection for Geometry Optimization

Hartree-Fock geometries are OK, but not great. You would probably get more reliable results from a DFT with a suitable functional. (I leave that choice to DFT experts: probably the most popular is B3LYP.) All the basis sets of the popular 6-311G** general type are poor quality. They involve compromi...
by taylor
17 Jun 2020, 08:43
Forum: Running Dalton
Topic: Geometry Optimization for Charged Molecules
Replies: 3
Views: 487

Re: Geometry Optimization for Charged Molecules

Please post files separately --- pasting them inline messes up the formatting and makes the message harder to read. Note that program output contains the input files, so if you have an output file just upload that. For cations it is normal practice to use whatever basis you use for the corresponding...
by taylor
18 May 2020, 06:51
Forum: Running Dalton
Topic: Seeking suggestions on running MRCI using RAS3 code
Replies: 4
Views: 2587

Re: Seeking suggestions on running MRCI using RAS3 code

This is of course the Dalton forum, but certainly CFOUR can do open-shell coupled-cluster calculations, which Dalton cannot. (Dalton can do triplet excited states using a closed-shell coupled-cluster reference function, but O 2 is awkward because neither of the low-lying singlets is a closed-shell s...
by taylor
14 May 2020, 07:49
Forum: Running Dalton
Topic: Seeking suggestions on running MRCI using RAS3 code
Replies: 4
Views: 2587

Re: Seeking suggestions on running MRCI using RAS3 code

You can certainly do CI calculations rather than MCSCF: this is described in the manual. And using your proposed approach of doing MCSCF, saving the orbitals, and then using them as input into a CI calculation will work. That said, it is not clear to me that this is a fruitful approach, unless you a...
by taylor
08 May 2020, 14:25
Forum: Running Dalton
Topic: Restarting MCSCF calculation with different basis
Replies: 2
Views: 1406

Re: Restarting MCSCF calculation with different basis

I don't think you can "restart" with a different basis. I think the word is intended to be interpreted literally, as in picking up a calculation at the point where it has stopped (or died) and continuing it from there, possibly with a minor change to the input parameters. I can imagine that projecti...
by taylor
02 May 2020, 13:53
Forum: General discussions
Topic: How to compute phosphorescence rates
Replies: 2
Views: 1749

Re: How to compute phosphorescence rates

Another aspect to consider is what sort of molecules and electronic states you are interested in. If the systems are composed of lighter atoms, like a typical organic molecule, then you should consider the AMFI approximation for dealing with the spin-orbit terms (this is described in the manual). AM...
by taylor
11 Apr 2020, 09:17
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 2295

Re: Test Failures after Building Dalton 2020

(I am commenting here only on your issues with Dalton2018) I am not sure that tests running out of time is a cause for concern, but out of eight failures in your posted output there are three that are not timeouts. It is difficult to comment on what may be wrong without knowing why those tests faile...
by taylor
08 Apr 2020, 15:49
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 1765

Re: MEMCHK ERROR

This has nothing to do with your problem, I am sure, but I just wanted to point out that unless you are running a test calculation, or trying to reproduce other work, your basis set choice (6-31G**) is not a good one. To say the least. This set is poor for first- and second-row atoms (it is not even...
by taylor
01 Apr 2020, 15:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 40
Views: 15501

Re: Which test illustrates SHG calculation in Dalton

I am a little surprised at your response after a genuine attempt to understand what it was you were posting about. I have no interest whatsoever in the hyperpolarizability of anything, at least not at present so there is certainly no question for me to answer! I am just trying to understand what you...