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Fully analytic energy gradient in the fragment molecular orbital method

✍ Scribed by Nagata, Takeshi; Brorsen, Kurt; Fedorov, Dmitri G.; Kitaura, Kazuo; Gordon, Mark S.

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Fragment Molecular Orbital Molecular Dyn

✍ Brorsen, Kurt R.; Minezawa, Noriyuki; Xu, Feng; Windus, Theresa L.; Gordon, Mark 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 544 KB

Fragment molecular orbital method: analy

✍ Kazuo Kitaura; Sin-Ichirou Sugiki; Tatsuya Nakano; Yuto Komeiji; Masami Uebayasi 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 122 KB

Analytic gradient for the embedding pote

✍ Nagata, Takeshi; Fedorov, Dmitri G.; Kitaura, Kazuo 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 680 KB

Analytic energy gradient for second-orde

✍ Nagata, Takeshi; Fedorov, Dmitri G.; Ishimura, Kazuya; Kitaura, Kazuo 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 1011 KB

Analytic gradient and molecular dynamics

✍ Takeshi Nagata; Dmitri G. Fedorov; Kazuo Kitaura 📂 Article 📅 2012 🏛 Springer 🌐 English ⚖ 632 KB

Importance of the hybrid orbital operato

✍ Takeshi Nagata; Dmitri G. Fedorov; Kazuo Kitaura 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 627 KB