Dalton forum

I have already found a resolution to this problem: I believe the number of orbitals in my CAS space simply exceeded the number of orbitals in my basis set. So I tried with a smaller CAS space and it worked.

I am trying to calculate the third-order response for a singly-ionized Xenon ion with a half-filled 4dz^2 orbital. I am using the "aug_cc_pvdz_pp" basis set since the manual says it can be used for Xenon. However, I keep getting the following error: Node 0: --- SEVERE ERROR, PROGRAM WILL BE ABORTED ...

Thank you @kennethruud for the detailed explanation. However, when I try to specify the excited state to be calculated, I get an "illegal keyword" error. My .dal file is as follows: **DALTON INPUT <- must start all input files .RUN RESPONSE <- run integrals, wave function and response **INTEGRALS .D...

@kennethruud: How exactly do I "select the excited state of interest as the reference"?

Hi, I want to calculate the cubic response (second hyperpolarizability) of CO2, but on an excited state instead of the ground state. It seems that Dalton does its calculations with respect to a reference state, which is usually the ground state. Is there a way I can set an excited state as the refer...