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The spin-polarized extended Brueckner orbitals
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10.1063/1.3629780
/content/aip/journal/jcp/135/9/10.1063/1.3629780
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/9/10.1063/1.3629780
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Tables

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Table I.

Coefficient C nat(5.2), overlap integral , effective numbers of unpaired electrons N unpair(4.9) and N odd(4.8), total polarization index (4.14), and atomic polarization distributions (4.16) and (4.17) for cyclic hydrogen clusters at the FCI/6-31G level.

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Table II.

Coefficient C nat(5.2), overlap integral , effective numbers of unpaired electrons N unpair(4.9) and N odd(4.8), total polarization index (4.14), and atomic polarization distributions (4.16) and (4.17) for carbenes at the FCI and CAS-like levels.

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Table III.

Coefficient C nat(5.2), overlap integral , effective numbers of unpaired electrons N unpair(4.9) and N odd(4.8), total polarization index (4.14), an atomic polarization distributions (4.16) and (4.17) for small cumulenes at the equilibrium and TS configurations at the CAS-like level of theory.

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Table IV.

Coefficient C nat(5.2), overlap integral , effective numbers of unpaired electrons N unpair(4.9) and N odd(4.8), total polarization index (4.14), and atomic polarization distributions (4.16) and (4.17) for doublet states of various organic radicals at the CAS-like level.

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Table V.

Overlap integral , effective numbers of unpaired electrons N unpair(4.9) and N odd(4.8), total polarization index (4.14), and atomic polarization distributions (4.16)–(4.18) for singlet excited states at the CAS-like level.

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/content/aip/journal/jcp/135/9/10.1063/1.3629780
2011-09-06
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The spin-polarized extended Brueckner orbitals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/9/10.1063/1.3629780
10.1063/1.3629780
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