Search found 5 matches

by pandey28
23 Nov 2020, 15:55
Forum: Running Dalton
Topic: No. of occ. orb. > total no. of orb.
Replies: 3
Views: 651

Re: No. of occ. orb. > total no. of orb.

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.
by pandey28
23 Nov 2020, 05:12
Forum: Running Dalton
Topic: No. of occ. orb. > total no. of orb.
Replies: 3
Views: 651

No. of occ. orb. > total no. of orb.

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 ...
by pandey28
01 Mar 2020, 19:53
Forum: Running Dalton
Topic: Excited state second hyperpolarizability
Replies: 8
Views: 4788

Re: Excited state second hyperpolarizability

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...
by pandey28
09 Feb 2020, 21:39
Forum: Running Dalton
Topic: Excited state second hyperpolarizability
Replies: 8
Views: 4788

Re: Excited state second hyperpolarizability

@kennethruud: How exactly do I "select the excited state of interest as the reference"?
by pandey28
03 Feb 2020, 01:31
Forum: Running Dalton
Topic: Excited state second hyperpolarizability
Replies: 8
Views: 4788

Excited state second hyperpolarizability

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...