Dalton forum

The optical rotation reported is the specific optical rotation, which is given in degrees/(dm g/cm^3).


Kenneth

The reason for the crash is no doubt that your trying to calculate an open-shell system. However, this also suggests that the calculations you have done for oxygen and carbon are probably been calculated as closed-shell system, thus not representative of the atoms you want to study. Dalton has limit...

That functionality is, as Hans Jørgen points out, currently not available. It is not clear how much of a computational saving you would get from this. If you struggle with convergence with the larger (and possibly diffuse) basis sets, it could be just as efficient to try to first optimize the +2 cat...

Unfortunately not. We have not implemented a way to calculate the A term of MCD using a more traditional response theory approach. To the best of my knowledge, ADF can do this using a more conventional response theory approach at the DFT level of theory, and ORCA using its MRCI module. Best regards,...

Increase .ROOTS to the number of excited states you want to calculate.


Kenneth

Increase .ROOTS to the number of excited states you want to calculate. The three components printed correspond to the three components of the electric dipole operator. Normally, you would be interested in the isotropic average of these components, and this is also printed in the output. Best regards...

A-<A> means the operator minus the value of the operator averaged over the ground-state electron density (<0|A|0>). If the two states B and C are equal, this means that what you would get from the double residue would be the excited-state value of A minus that of the ground-state value. As the state...

Hi!

To me, your suggested procedure seems to be the right one.


Best regards,

Kenneth

You have not requested the calculation of two-electron spin-orbit integrals as far as I can see. In the *dal inout file, add a section

**INTEGRALS
.SPIN-ORBIT

and I think/hope it should work.


Best regards,

Kenneth

Hi! Thanks for your interest in 3PCD. In the regular Dalton release, there are no keywords to automatically provide you with the observable quantity, and you would instead have to generate the observable by combining the right components of the various cubic response functions. We are soon (I hope) ...

Dear Dalton Experts, Is it possible to calculate higher rank values, i.e. dipole-dipole-quadrupole beta? Not being an expert on the CC code, but from what I can see in the manual, this should be possible, as the dispersion coefficients seems to be defined in terms of arbitrary operators. Kenneth

Hi! I somewhat belated answer, but hopefully nevertheless of some use. By default, Dalton will calculate the polarizability for lowest state of the given spin and spatial symmetry. For molecules with high symmetry, and using MCSCF wave functions to change spin symmetry, quite a few states can determ...

Hi! I guess the previous example only involved a vibrational analysis only in the final step. The easy way out of this would be to remove the keyword ".2NDORD" under *OPTIMIZE. The default optimization scheme is a first-order scheme, and this will then be used. I note your cavity have many warnings,...

Dear Ankit, I believe this is a correct result and a consequence of the fact that the lowest excited state in the totally symmetric irrep becomes lower as you stretch the bond. The polarizability will change sign once you pass the lowest excited state of a given symmetry, as shown for instance by No...

Hi! Without telling us anything about your calculation nor the molecule, it is very difficult to give any indication of what the problem is. Calculating accurate optical rotations is challenging, and the results may depend strongly on factors such as basis set, exchange-correlation functional (or yo...

Hmmm, somewhat surprised myself. Could you try a Hartree-Fock calculation and see if the end result is the same. I am somewhat concerned it continues without an error/warning, using a Hartree-Fock wave function and density. If this is the case, then we need to insert a stop so that this does not hap...

Somewhat misleading title of your post. Anyway, try adding the keyword .DIPLEN after **QUADRATIC, assuming you want the transition dipole moments between excited states. *QUADRATIC .DOUBLE RESIDUE .DIPLEN .ROOTS 5 This will provide you with the necessary electric dipole operators needed to calculate...

Replace ".DOUBLE RESIDUE" with ".TWO-PHOTON" and things should work fine (the two-photon transition moment is a single residue of the quadratic response function), see Chapter 11 in the Dalton manual. (I assume the title of your posting is correct, and that you are not looking for the excited-state ...

As Peter, I do not exactly know what is going wrong, though I have two suggestions, one which gives you some hope and one which does not: 1) As Peter noted, it is a large DFT calculation and open-shell. I would have run such a calculation integral direct, either using .DIRECT or .PARALLEL (assuming ...

You have specified .MOSTART NEWORB which suggests you are going to restart from orbitals available on the file SIRIUS.RST, which you then probably have not copied to your scratch directory. Either ensure this file is copied to the scratch directory or remove/comment these two lines of the input file...

Since it would be such a great thing to have Peter acknowledge me to be telepathic :-), let me try an educated guess: Looking at the trace and your input file, my guess is that although in principle comments can be put anywhere in the input file, the keyword .DFT probably requires that the functiona...

You can of course hack the subroutine DISOTP in the file abacus/hergp.F and add a fictitious carbon-11 isotope. However, as you are calculating a purely electronic property, this will have no effect on the calculated result, so I would just remove the isotopic specification. If you also intend to ca...

Please note that you miss "Angstrom" in your non-ompi calculation.


Kenneth

Open-shell species are in general not the strength of Dalton, largely because the authors do not do much studies of open-shell species, at least not without using MCSCF wave functions. Performance can therefore be less streamlined than other kinds of calculations. As regards how to resolve your conv...

To the best of my knowledge, this would not be possible. There exists two implementations of damped two-photon absorption (which then becomes related to the damped cubic response function). One by Kristensen et al. (J. Chem. Phys., 134:214104, 2011) which is available through LSDalton (at least acco...