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2 votes
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How to install and run daltonproject with dalton project?

I have downloaded and installed daltonproject as well as dalton program but when I try to run a script through Python I got this error: ...
diamond999's user avatar
2 votes
0 answers

How to set up a calculation including dummy atoms in Dalton Quantum Chemistry Package?

I want to plot a magnetic shielding isosurface around benzene molecule, for that, I prepared a 100 atom grid keeping benzene at the center. At each grid point there is a dummy atom (X with charge=0.0)....
MeliodusSama's user avatar
4 votes
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How to evaluate excited state MO coefficients using Dalton Pacakge?

I need the excited state (T1) wavefunction associated with my benzene molecule, but even after trying multiple times using multiple input formats, I am not able to find the correct input to evaluate ...
compcal's user avatar
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