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Results tagged with quantum-chemistry
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user 4571
For questions about quantum chemistry.
8
votes
1
answer
680
views
How to extract transition density cube from .fch file in Gaussian?
I have been trying to extract the transition density cube of a simple molecule, $\ce{H_2O}$. I did a regular geometry optimization and then TD-DFT calculation with a keyword Density=Transition=1, whic …
- 193
11
votes
2
answers
1k
views
Calculating the excited state dipole moment
I am trying to calculate the dipole moment of an excited state, using "Gaussian" software. My input commands were:
opt freq td=(singlets,nstates=5,root=1) cam-b3lyp/6-31g(d) geom=connectivity
as I wa …
- 193