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Results tagged with gaussian
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user 8664
For questions related to the Gaussian electronic structure program
5
votes
2
answers
304
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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 tried to run a HF energy calculation for both, I saw the energy results (In Hartrees) began to differ from the sixth decimal place ORCA = -892.3214627659
Gaussian = -892.3214698. …
- 153
2
votes
0
answers
32
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Are there any good tutorials on SHARC-Gaussian interface?
I am comfortable with Gaussian 16 as that is the software where we do most of out work. I want to utilize the SHARC - Gaussian interface to use SHARC along with the TDDFT functionality of Gaussian. … Please let me know if you know any good resources to learn the SHARC Gaussian interface from. …
- 153
2
votes
0
answers
28
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How to seperate structures in bulk with connectivity from a relaxed scan in Gaussian 16?
I am using the Relaxed-Scan feature of Gaussian 16 for this using the opt=modredundant keyword. … I open the scan.log which is the output of the scan job in GaussView 6, I select the "frame" of a specific structure and I set up a new Gaussian TDDFT job. …
- 153