An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected method for ultrafast intersystem crossing dynamics
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We implement spin-orbit couplings (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms...
2001 ◽
Vol 105
(15)
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pp. 3899-3907
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2009 ◽
Vol 106
(4)
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pp. 483-489
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2019 ◽
Vol 150
(1)
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pp. 014106
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2008 ◽
Vol 105
(2)
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pp. 208-216
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2019 ◽
Vol 141
(10)
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pp. 4388-4397
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2020 ◽
Vol 59
(6)
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pp. 1829-1837
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1974 ◽
Vol 7
(11)
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pp. L342-L346
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