Approximately spin-projected hessian for broken symmetry method and stretching frequencies of F2 and singlet O2

International Journal of Quantum Chemistry

Volumn 109, Issue 15, 2009, Pages 3641-3648

  Kitagawa, Yasutaka ^a   Saito, Toru ^a   Nakanishi, Yasuyuki ^a   Kataoka, Yusuke ^a   Shoji, Mitsuo ^a   Koizumi, Kenichi ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Approximate spin projection (AP); Broken symmetry (BS) method; Hessian; Singlet oxygen molecule; Spin contamination error

Indexed keywords

BROKEN SYMMETRY; CORRELATION CORRECTIONS; ENERGY MINIMA; HESSIAN; POTENTIAL CURVES; SECOND DERIVATIVES; SINGLET MOLECULAR OXYGEN; SINGLET OXYGEN; SPIN CONTAMINATION; SPIN PROJECTIONS; STRETCHING FREQUENCY; UHF METHOD; UNRESTRICTED HARTREE-FOCK METHOD;

BIOLOGY; LIGHT POLARIZATION; MOLECULES; SPIN DYNAMICS; UHF DEVICES;

MOLECULAR OXYGEN;

EID: 72049107042     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22407     Document Type: Conference Paper

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