Natural Transition Orbital Calculations in the RASSI module of OpenMolcas

Bao, Jie J.
Truhlar, Donald G.
Gagliardi, Laura
2020-01-07
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Natural Transition Orbital Calculations in the RASSI module of OpenMolcas

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2020-01-07

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This is a detailed explanation of calculating natural transition orbitals in the RASSI module in OpenMolcas. The theory is explained and the keyword used in the code is presented.

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http://hdl.handle.net/11299/210242.1

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Bao, Jie J.; Truhlar, Donald G.; Gagliardi, Laura. (2020). Natural Transition Orbital Calculations in the RASSI module of OpenMolcas. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/210242.

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