Search found 466 matches

by taylor
12 Oct 2020, 01:07
Forum: Installing Dalton
Topic: Dalton 2018.2 build error with --int64
Replies: 1
Views: 134

Re: Dalton 2018.2 build error with --int64

Just as a passing remark, your subject is perhaps a bit misleading --- you do not have any build errors (the program builds and can be run) but some of the tests fail. But that is not the important issue, of course! An important question at this point is why you want to build with 64-bit integers? I...
by taylor
03 Oct 2020, 18:24
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 123

Re: Molden inp files not showing symmetry

I downloaded your molden.inp file for the ground dipole moment and as far as I can see the MOs display perfect C 2v symmetry (as I would expect because I don't recall we have ever had a problem with this). I looked at the HOMO, which is labelled as A2 and indeed has a 2 symmetry. The HOMO-1 is label...
by taylor
13 Sep 2020, 08:06
Forum: Running Dalton
Topic: LUCITA calculation
Replies: 3
Views: 184

Re: LUCITA calculation

I am quite unfamiliar with doing GAS calculations, but from what little I know I don't quite understand your proposed calculation in terms of electron numbers. Your INACTIVE specification is 8 MOs total, accounting for sixteen electrons, and your GAS specification accommodates between 3 and 5 electr...
by taylor
11 Sep 2020, 06:27
Forum: Running Dalton
Topic: Can Dalton report real and imagenary components of the dipole matrix elements?
Replies: 5
Views: 1335

Re: Can Dalton report real and imagenary components of the dipole matrix elements?

I was a little quick sending yesterday: I had made a mental note to add a remark about normalization and then forgot about it and eventually hit "submit"... Of course, the linear combinations I showed for the complex p functions in terms of real functions are not normalized and the RHSs should be mu...
by taylor
10 Sep 2020, 12:19
Forum: Running Dalton
Topic: Can Dalton report real and imagenary components of the dipole matrix elements?
Replies: 5
Views: 1335

Re: Can Dalton report real and imagenary components of the dipole matrix elements?

In the absence of magnetic fields (and ignoring relativistic effect, or approximating them in certain ways), without loss of generality the wave function can be taken as real. This has enormous computational advantages compared to ignoring this possibility, and thus most codes looking at energies an...
by taylor
22 Aug 2020, 13:42
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1122

Re: WALK-IMAGE_Restart

With respect to the image surface method, it has been my experience over the years that it has an impressively large radius of convergence to the lowest-energy TS on a given surface. Even from quite weird starting geometries it seems to be able to do this. Now, in a very small system, like say NH + ...
by taylor
14 Aug 2020, 19:09
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1122

Re: WALK-IMAGE_Restart

Sorry about the delay in replying, but I have been taking care of some other matters this week. With respect to RESTART, all I had meant to imply was that I was not disagreeing with your statement that it did not work: I accepted that and merely said that at some point in the past it did work. Appar...
by taylor
10 Aug 2020, 15:35
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1122

Re: WALK-IMAGE_Restart

I accept your statement that RESTART does not work: it is certainly many years since I last used it, although it definitely worked at some point! A failure of automatic SCF occupation implies that you are running with symmetry? As I have said before, this is unwise in transition-state optimizations ...
by taylor
09 Aug 2020, 09:39
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1122

Re: WALK-IMAGE_Restart

If you are using .WALK then the calculation is full second-order, calculating the Hessian exactly at each step. The only benefit I can see in restarting in such a case is if the wave function calculation is so expensive that saving the cost of that would be desirable. And then that benefit could be ...
by taylor
06 Aug 2020, 13:36
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 1310

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: 1134

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: 55
Views: 8891

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: 55
Views: 8891

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: 55
Views: 8891

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: 1335

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: 38
Views: 6624

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: 38
Views: 6624

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: 38
Views: 6624

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: 1335

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: 38
Views: 6624

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: 1335

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: 1631

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: 8932

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: 875

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: 1733

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...