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  5. PCMSolveran Application Programming Interface for the Polarizable Continuum Model

PCMSolveran Application Programming Interface for the Polarizable Continuum Model

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：NobelHsu
【摘 要】
：
　　Quantum chemical programs have to provide a wide and diverse array of computational methods.The result is a software ecosystem of growing complexity: an app
【作 者】
：
Roberto Di Remigio Luca Frediani 
【机 构】
：
DepartmentofChemistry,CentreforTheoreticalandComputationalChemistry,UniversityofTromso,Tromso,Norway
【出 处】
：
2016年理论与高性能计算化学国际会议(International Conference on Theoretical
【发表日期】
：
2016年1期
【关键词】
：
quantum chemistry continuum solvation application programming interface 
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　　Quantum chemical programs have to provide a wide and diverse array of computational methods.The result is a software ecosystem of growing complexity: an appropriate strategy must be adopted to sustainably implement new features and successfully manage complexity [1].Isolating new features into libraries has proven beneficial.
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