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![Quantum 1 Modules - DMol3--Keyword Descriptions](https://www.iarticlesnet.com/pub/img/site/s_19.jpeg)
Quantum 1 Modules - DMol3--Keyword Descriptions
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日期:2024-07-21
The sample below demonstrates how using extended basis sets is accomplished for several atoms. The general procedure used is: 1. Solve the atomic LDF equations for the neutral molecule. This provides a minimal basis set. 2. Compute the spin energy from a ...看更多