Vibrational frequency without spin contamination error - Approximately spin projected force constant -

Y Kitagawa,Y Kataoka,T Matsui,K Yamaguchi,Y Nakanishi,M Okumura,T Kawakami,T Saito

doi:10.1063/1.4771835

Vibrational frequency without spin contamination error - Approximately spin projected force constant -

Y Kitagawa, Y Kataoka + Show 6 more

https://doi.org/10.1063/1.4771835

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Publication Date: Jan 1, 2012

Affiliation: Osaka University

#Approximate Spin Projection Method #Spin Contamination Error + Show 8 more

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Abstract

An approximate spin projection (AP) method is applied to a second derivative of energy (Hessian) of the broken-symmetry (BS) method in order to eliminate a spin contamination error. Stretching frequencies of a singlet molecular oxygen (a1Δg) and a singlet carbene (1A1) are calculated by using the spin projected Hessian (AP Hessian). From those results, we found a significant spin contamination error in calculated frequencies of the singlet CH2 molecule. In addition, the AP method was also effective in calculating of a singlet-triplet energy gap of 1O2.

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