✦ LIBER ✦

An improved MCSCF method

✍ Scribed by Clemens C. J. Roothaan; John Detrich; Darrel G. Hopper

Book ID: 104579709
Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 459 KB
Volume: 16
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560160811

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Doubly-occupied orbital MCSCF methods

✍ Cook, D.B. 📂 Article 📅 1975 🏛 Taylor and Francis Group 🌐 English ⚖ 512 KB

Dynamic correlation for MCSCF wave funct

Dynamic correlation for MCSCF wave functions: An effective potential method

✍ Björn O. Roos; Mikołaj Szulkin; Michał Jaszuński 📂 Article 📅 1987 🏛 Springer 🌐 English ⚖ 514 KB

Effective handling of a large configurat

Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF

✍ Jeppe Olsen; Danny L. Yeager 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 915 KB

An improved splitting method

✍ Wang Bin; Ji Zhongzhen 📂 Article 📅 1993 🏛 Springer-Verlag 🌐 English ⚖ 347 KB

Symmetry adaptation of configuration bas

Symmetry adaptation of configuration basis in MCSCF method

✍ Tai-jin Zhou; Ai-min Liu 📂 Article 📅 1994 🏛 Springer 🌐 English ⚖ 418 KB

Rotational barrier in phosphatriafulvene

Rotational barrier in phosphatriafulvene: An MCSCF study

✍ Wolfgang W. Schoeller; Jörg Strutwolf; Wilfried Haug; Thilo Busch 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 461 KB

As probed by ab initio calculations at SCF and MCSCF levels, the rotational barrier of the PC double bond in the title compound is similar in magnitude to the corresponding one in methylenephosphane. The transition state for rotation is dipolaric in nature. On this basis, a combination of electron r