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5 Questions

Votes Activity Newest Views

2

votes

1

answer

241

views

How to know about radical character of a diradical molecule?

quantum-chemistry molecular-orbital-theory theoretical-chemistry radicals density-functional-theory

Apr 9 '19 at 3:02 Community♦ 1

2

2

votes

0

answers

28

views

How to calculate the magnetic exchange coupling in a charged radical complex?

organic-chemistry quantum-chemistry organometallic-compounds density-functional-theory epr-spectroscopy

Oct 31 '18 at 11:25 juno 81

1

2

votes

0

answers

141

views

Which natural orbitals are better for CASSCF calculations for organic diradicals?

quantum-chemistry molecular-orbital-theory molecular-structure radicals

Jul 31 '18 at 12:18 juno 81

1

vote

0

answers

87

views

How is occupation number of lowest unoccupied natural orbital defined?

organic-chemistry quantum-chemistry molecular-orbital-theory radicals density-functional-theory

Dec 20 '18 at 6:05 juno 81

1

vote

0

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68

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How does MP2 level of theory affect the natural orbital picture of the system?

organic-chemistry computational-chemistry density-functional-theory

Oct 16 '18 at 16:56 juno 81

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