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.

UR - http://www.scopus.com/inward/record.url?scp=84874107105&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84874107105&partnerID=8YFLogxK

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 -