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5. Optimized Thouless expansion as an alternative to orbital optimization schemes

Optimized Thouless expansion as an alternative to orbital optimization schemes

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：haozhizhegogo

【摘 要】

：

Orbital optimization schemes in diverse quantum chemical models are usually based on the unitary transformation of orbitals to minimize the pertinent energy fun

【作 者】

：

Jozef Noga Ján (S)imunek 

【机 构】

：

DepartmentofInorganicChemistry,FacultyofNaturalSciences,ComeniusUniversity,MlynskádolinaCH2,Bratisla

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年6期

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Orbital optimization schemes in diverse quantum chemical models are usually based on the unitary transformation of orbitals to minimize the pertinent energy functional.

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