Chemistry
量子化学计算
Quantum Chemical CalculationA computational method used to predict molecular properties and reaction mechanisms by solving the Schrödinger equation. / 计算化学方法，通过求解薛定谔方程预测分子性质和反应机理。
- Knowledge type
- 数学理论
- First proposed or discovered
- Proposer
- Turkey Farm member
- Creator
- 农场主
- Last updated
- 2026-10-08 08:01:29
Sub-knowledge points
Higher-order knowledge points
Quantum mechanicsComputational chemistry
Main parameters and performance indicators
Quantum chemical method: Ab initio or DFTBasis set: e.g., 6-31G(d)Software: Gaussian, ORCA, etc.
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Related literature
ranked by community starsMolecular structure model construction and quantum chemical calculations for weakly caking coal: a case study of Huangling coal in Shaanxi, ChinaOpen source
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1 recordsRecord title: Quantum Chemical Calculation.
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