Citation: LI Ya-Na. Lü Yang. ZHOU Li-Chuan, CHEN Li, LI Shen-Min, . Atomic Partial Charges for Periodic Systems from First -Principles Calculations[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2793-2800. doi: 10.3866/PKU.WHXB20101009 shu

Atomic Partial Charges for Periodic Systems from First -Principles Calculations

1.
Liaoning Key Laboratory of Bio -Organic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China

Corresponding author: , , shenmin@dl.cn
Received Date: 24 April 2010
Available Online: 27 September 2010
Fund Project: 国家自然科学基金(20973027, 20633050) 和辽宁省高等学校优秀人才支持计划项目(2007R02)资助 (20973027, 20633050) 和辽宁省高等学校优秀人才支持计划项目(2007R02)

We calculated the electrostatic potential (ESP) and electric field (EF) of periodic liquid water systems using the quantum chemistry software package, Crystal. We proposea method to obtain atomic partial charges rapidly for periodic systems based on first-principles calculations. In this method, the average electrostatic potential φ^mean, which is introduced to meet the periodic boundary condition, is taken as a parameter during the least squares fitting of the ESP from first-principles calculations and used in the Ewald summation. A comparison of the two methods, i.e., ESP and EF fitting, reveals that the relative root mean-square deviation (RMS) of the former method is only 2%-3%, which is one order of magnitude smaller than that of the latter method. In addition, the distribution of the derived atomic partial charges and dipole moments for the water system are discussed using four charge restrained fits.
- Atomic partial charge,
- Least square fitting,
- Electrostatic potential,
- Electrostatic field,
- Ewald summation
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沈阳化工大学材料科学与工程学院沈阳 110142