Dalton forum

If your question is whether you will get the same result with seemingly the same basis set and DFT functional, the answer is not necessarily. The default definition of the B3LYP functional differ in the two programs (you can get the same functional as used in Gaussian by the B3LYPg functional (see p...

In the case of the calculation that crashes, the molecule has Cs symmetry, and thus the program crashes when reading the line in the input following the keyword .ROOTS (it needs to read the number of excited states in both irreducible representations). Thus .ROOTS 4 4 would solve your problem, or tu...

Section 4.2.1 in the Dalton manual describes how to do a MCSCF calculation of shielding tensors. By modifying the **WAVE FUNCTION part of the this input example (and the CAS SPACE of course) in order to get the relevant excited state (see Sec. 5.6), you will get the excited-state shielding tensor fr...

Thanks for the info. In relation to this goal, I should then add that to the best of my knowledge, LSDalton would not be able to optimize the geometry of an excited triplet state, this is not implemented, I believe, and you are then left with MCSCF as an option. Having said this, if you have the exc...

Hi! Dalton does not have full support for ROHF wave functions in the different property modules, as you have now experienced. I note you have a fairly small molecule and quite high symmetry, so my recommendation would be to model the ROHF state through an MCSCF wave function with only the singly occ...

I am not too familar with the GAS-CI module, and in particular whether geometry optimization would work with this module. What I would normally do in order to perform a FCI calculation with geometry optimization would be to run a regular MCSCF calculation, use no inactive orbitals (or keep the Be 1s...

Dalton cannot in the current release calculate excited-state DFT geometries, but this should be possible with LSDalton, and the test case geomopt/Excited_state_opt should show how this can be done, according to the LSDalton 2018 manual: https://daltonprogram.org/manuals/lsdalton2018manual.pdf Altern...

Could you post the entire output file? I am somewhat puzzled by your input, as you ask for 6 spheres to be used, but you have only five heavy atoms in the Si(CH3)4. You also you use a fairly large AREATS.

Kenneth

Getting the imaginary components of the polarizability is what the Complex Polarization Propagator/Damped Response Theory functionality will be able to give you.

Kenneth

Yes, 30 is the default maximum number of frequencies that can be run in a conventional linear response calculation. You can reset this by changing MFREQ in the file include/infrsp.h. An alternative is of course to do 30 frequencies in each calculation, and do separate calculations and restart from t...

Hi!

The two photons given in the expression for the linear polarization are both parallel to each other.


Best regards,

Kenneth

The NEVPT2 energy correction has only been implemented as that, an energy correction, and not as correction to the wave function. No properties have been implemented for the NEVPT2 approximation.


Best regards,

Kenneth

My error, .STATE should be under *OPTIMIZATION, i.e.

....
*OPTIMIZATION
.STATE
2 <- second (first excited) state of symmetry 1
*CONFIGURATION INPUT
.SYMMETRY
1 <- symmetry of the excited state
.SPIN MULTIPLICITY
1
......

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