Dalton forum

In the
**WAVE FUNCTION
....
*CONFIGURATION
.SYMMETRY
2 <- Symmetry of the excited state
.STATE
2 <- Second state (i.e. first excited state) of symmetry 2.

See Dalton 2018 manual pages 294-299.

Kenneth

CO2 is small enough that you may consider also doing an MCSCF calculation, selecting the excited state of interest as the reference state. You can then get the second hyperpolarizability by performing a MCSCF cubic response calculation.

The INFO statement is in this case basically only telling you that there are lower excited states (and the ground state) below the state for which you are calculating matrix elements, so this is normal for such a calculation. I cannot see how removing .TDA (which is what I assume you have done, not ...

Not in a quadratic response calculation. The problem is that there you will need derivatives of the exchange-correlation kernels which have not been implemented for this functional. LSDalton will be able to do this in principle, since it uses the XCFun library to generate the necessary XC kernel der...

As the error message states, it is not possible to use this functional in quadratic response calculations. Please consider using a different functional.

Oops, apparently I can't see the forest for all the trees.

Ok, so it requires that I check whether I still know how to compile the program ......

Kenneth

Hi, Pete! Do you need the hyperfine coupling tensors, or do you only want the nitrogen hyperfine coupling? If the latter, you can check out the keyword .ATOMS in the *ESR section (Chapter 30.1.12) to only select the nitrogen atom (and place it first in your molecular input). I am puzzled by the labe...

Hi! I am a little bit uncertain what your actual question is, but in general Dalton provides little support for the use of Z-matrices, and they are mainly provided for those that really do not want to work with Cartesian coordinates. The internal handling of symmetry in Dalton is all based on simple...

There is an "Estimated effective geometry" printed in the output file (admittedly somewhat hidden as it comes before the final vibrational analysis). Are you saying this estimated effective geometry is identical to your starting geometry? Because otherwise I would say it seems the calculation has co...

Could you perhaps also post your output file?

Kenneth

This error is often a symptom of too little memory in the calculation or on the compute cluster. Try increase the memory for the calculation.


Best regards,

Kenneth

Use NoSymmetry on the line of the input where you give the number of Atomtypes, see Section 27.1 of the Dalton 2018 manual.


Kenneth

Could you please provide the output file? And please note that once you introduce symmetry, you need to make sure you include roots (excited states) in the relevant irreps (one number for each irrep on the line following .ROOTS).

The program will calculate the necessary one-electron integrals on its own, so you can remove the keyword .SPIN-ORBIT under **INTEGRALS.

Best regards,

Kenneth

Hi! You also need to specify the number of excited states you want to consider using the keyword .ROOTS, and this is probably which is the reason for the failure of your calculation. I note you use the .SPIN-ORBIT keyword. This will calculate both one- and two-electron spin-orbit integrals. With alm...

Dear Terri, I note you use a sphere on each individual atom. This is in general not recommended and may lead to the errors you observe for larger molecules. I would recommend only using a sphere on the heavy (that is, carbon) atoms, using a radius of 2.28 Å (in order to get this, you should also set...

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