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Hi - is there a way currently to obtain the relaxed density matrix and/or Z matrix for TD-DFT excited states? I think I've found the relevant lines for obtaining Z from the TDRKS gradients (https://gi…
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Hello,
I am trying to output the symmetries of the EOM-CCSD excited states. I was wondering if there is a way to do it similar to TDDFT mf.analyze(). The code I am running is the following.
`from py…
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The code below calculates the excited states energies and the transition dipole moment of them with ground state.
```
from pyscf import gto, scf, dft, tdscf
mol = gto.M(
atom='C 0 0 0; O 0 0…
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Tests for optical promotion, charge addition, and charge removal from up and down determinants.
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Instead of having the number of excited states as a direct user input, we should have a workflow to determine it automatically from a desired spectrum range (actinic region by default, but should be c…
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How to calculate the transition dipole moments between ground and excited states within eom-ccsd? I only found CISD implementation in examples?
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Dear Sebastian
I have a question about the nomenclature of the states, especially in the LVC.
In the LVC template, I have included ten excited states; by looking at the template, I can see that …
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**Submitting author:** @MartinBeseda (Martin Beseda)
**Repository:** https://gitlab.com/MartinBeseda/sa-oo-vqe-qiskit.git
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
*…
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adcc produces weird results for the electric dipole moments of excited states in SiH4 molecule. My input is shown below:
```Python
import psi4
import adcc
mol = psi4.geometry('''
units angstr…
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Dear Sir,
I did the SHARC-LVC simulation for my molecule. I successfully generated the LVC.template file and inspected it for SOC values. I can see the SOC real and SOC imaginary values, but I couldn…