|Lucas⟩
@funcaodeonda.bsky.social
By training and temperament I am a scientist. PhD student at Ruhr-Universität Bochum (RUB).
Interested in Physical and Theoretical Chemistry.
Interested in Physical and Theoretical Chemistry.
Very nice work! Great contribution to the field. Congratulations to all authors. I have a curiosity question: would this approach also be applicable to other second derivatives of the energy, such as response tensors like polarizabilities or quadrupole derivatives?
October 11, 2025 at 9:09 PM
Very nice work! Great contribution to the field. Congratulations to all authors. I have a curiosity question: would this approach also be applicable to other second derivatives of the energy, such as response tensors like polarizabilities or quadrupole derivatives?
Looks like a good opportunity to check the intramolecular feature of the LED implementation in orca 6.1, now I am curious about the origin of this difference hahah
August 2, 2025 at 11:00 AM
Looks like a good opportunity to check the intramolecular feature of the LED implementation in orca 6.1, now I am curious about the origin of this difference hahah