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Results tagged with td-dft
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user 8664
For questions related to time-dependent density functional theory.
2
votes
0
answers
28
views
How to seperate structures in bulk with connectivity from a relaxed scan in Gaussian 16?
I aim is to construct the PES for a molecule considering a specific bond length as the scan coordinate. I am using the Relaxed-Scan feature of Gaussian 16 for this using the opt=modredundant keyword. …
- 153
5
votes
2
answers
304
views
Trying to get concurrent results for a TDDFT calculation in Gaussian and ORCA
I am trying to do a simple TDDFT calculation in both Gaussian and ORCA from the exact same reference Geometry. I am using the same functional (making sure to use b3lyp/g in ORCA to ensure this) and ba …
- 153