« previous next »
Pages: [1]   Go Down

Author Topic: Calculating UV Vis spectra  (Read 3330 times)

0 Members and 1 Guest are viewing this topic.

Offline Akash Ramasamy

  • Regular QuantumATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Calculating UV Vis spectra
« on: August 23, 2024, 15:56 »
Dear all,
                  Is there a way to calculate the UV Vis spectra like in Gaussian or any other spectral studies for molecules in our quantum ATK?   
Logged

Offline pk364

  • New QuantumATK user
  • *
  • Posts: 3
  • Country: de
  • Reputation: 0
    • View Profile
Re: Calculating UV Vis spectra
« Reply #1 on: August 26, 2024, 12:46 »
Logged

Offline Akash Ramasamy

  • Regular QuantumATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Re: Calculating UV Vis spectra
« Reply #2 on: August 28, 2024, 07:30 »
Optical spectrum enables only in the bulk configuration, not the molecular configuration.
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5573
  • Country: dk
  • Reputation: 95
    • View Profile
    • QuantumATK at Synopsys
Re: Calculating UV Vis spectra
« Reply #3 on: August 31, 2024, 00:08 »
Yeah, it's just a matter of which class you use. If you embed the molecule in a box (i.e. using the BulkConfiguration with enough vacuum around) you can still calculate the optical spectrum.
Logged

Offline Akash Ramasamy

  • Regular QuantumATK user
  • **
  • Posts: 16
  • Country: in
  • Reputation: 0
    • View Profile
Re: Calculating UV Vis spectra
« Reply #4 on: September 4, 2024, 06:31 »
Thanks for your suggestion.
Logged
Pages: [1]   Go Up
« previous next »