TY - JOUR
T1 - Three dimensional elongation method for large molecular calculations
AU - Liu, Kai
AU - Peng, Liang
AU - Gu, Feng Long
AU - Aoki, Yuriko
N1 - Funding Information:
K.L. was supported by the JST-RA system by the group CREST, Japan Science and Technology Agency (JST) at Kyushu University. All the calculations were performed on the Linux PC cluster in our laboratory.
PY - 2013/2/27
Y1 - 2013/2/27
N2 - Three dimensional elongation (3D-ELG) method is introduced to perform the calculations on real large systems based on regionally localized molecular orbitals. The settings are firstly justified by a quasi-one dimensional system calculations at HF/STO-3G basis set. Then two model systems are employed and calculated to validate the accuracy of 3D-ELG method at HF/6-31G basis set. The average deviation of the total energy between elongation and conventional calculations is 4.7 × 10-7 au/atom for these two model systems. This small deviation indicates the feasibility of 3D-ELG scheme for the large molecular calculations. Finally, the further development of 3D-ELG method is pointed out.
AB - Three dimensional elongation (3D-ELG) method is introduced to perform the calculations on real large systems based on regionally localized molecular orbitals. The settings are firstly justified by a quasi-one dimensional system calculations at HF/STO-3G basis set. Then two model systems are employed and calculated to validate the accuracy of 3D-ELG method at HF/6-31G basis set. The average deviation of the total energy between elongation and conventional calculations is 4.7 × 10-7 au/atom for these two model systems. This small deviation indicates the feasibility of 3D-ELG scheme for the large molecular calculations. Finally, the further development of 3D-ELG method is pointed out.
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U2 - 10.1016/j.cplett.2012.12.046
DO - 10.1016/j.cplett.2012.12.046
M3 - Article
AN - SCOPUS:84874107105
VL - 560
SP - 66
EP - 70
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -