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Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules

✍ Scribed by Baker, Jon; Kinghorn, Don; Pulay, Peter

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An efficient direct method for geometry

✍ Paizs, Béla; Fogarasi, Géza; Pulay, Peter 📂 Article 📅 1998 🏛 American Institute of Physics 🌐 English ⚖ 386 KB

Methods for geometry optimization of lar

✍ Farkas, Ödön; Schlegel, H. Bernhard 📂 Article 📅 1998 🏛 American Institute of Physics 🌐 English ⚖ 240 KB

Methods for optimizing large molecules.

✍ Farkas, ??d??n; Schlegel, H. Bernhard 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 135 KB