SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach

Computer Physics Communications(2009)

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摘要
SCELib is a computer program which implements the Single Center Expansion (SCE) method to describe molecular electronic densities and the interaction potentials between a charged projectile (electron or positron) and a target molecular system. The first version (CPC Catalog identifier ADMG_v1_0) was submitted to the CPC Program Library in 2000, and version 2.0 (ADMG_v2_0) was submitted in 2004.
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