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How to find the active orbitals for an ORCA CASSCF calculation on a porphyrin

Prof Nicolas

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How to find the active orbitals for an ORCA CASSCF calculation on a porphyrin

8 671 просмотр · 5 лет назад
Prof Nicolas
3,21 тыс. подписчиков
8 671 просмотр · 5 лет назад
In this video I show how to start a CASSCF calculation on a cobalt(II) porphyrin from a previous DFT calculation and find and rotate the metal orbitals into the active space. Sometimes it takes more than one step but it can be achieved!