Dalton forum

For the 3P state your input is correct but you should recognize that this is only one component of a triply (spatially) degenerate state. The pz orbital that would result will not have the same spatial form as the singly occupied px and py. This may not matter to you, of course. To obtain three equi...

Yes. You would specify .REORDER 2 2 5 7 7 5 3 5 5 3 I think you can also put the reordered orbitals from the same symmetry on one line, like .REORDER 2 2 5 7 7 5 3 5 5 3 You still give no reason for why you want to reorder orbitals? It is not a very common thing to do (except perhaps for core holes)...

It would help to have some idea of what you want to do after reordering the orbitals. One situation where this might be needed is in optimizing core-hole or core-excited states to ensure you have the right active space. Another is when the actual symmetry is higher than the symmetry Dalton uses, for...

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...

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...

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...

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...

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...

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 + ...

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...

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 ...

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 ...

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 ...

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

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

Best regards
Pete

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...

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

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...

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...

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...

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...

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....

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...

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...

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...