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Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation

Yang, LK; Grofe, A; Reimers, JR; Gao, JL

Reimers, JR (corresponding author), Shanghai Univ, Int Ctr Quantum & Mol Struct, Shanghai 200444, Peoples R China.; Reimers, JR (corresponding author), Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China.; Gao, JL (corresponding author), Shenzhen Bay Lab, Shenzhen 518055, Peoples R China.

DATA IN BRIEF, 2020; 28 ():

Abstract

This is the data and associated new software required to run multi-state density-functional theory (MSDDFT) calculations by the GAMESS programme. Also......

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