Andrae, Dirk. 2001. “Numerical self-consistent field method for polyatomic molecules”. *MOLECULAR PHYSICS* 99 (4): 327-334.

","frontiers":"Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. Numerical self-consistent field method for polyatomic molecules.

MOLECULAR PHYSICS 99(4): 327-334.","dgps":"

Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. *MOLECULAR PHYSICS*, *99*(4), 327-334. TAYLOR & FRANCIS LTD. doi:10.1080/00268970010012608.

","angewandte-chemie":"D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. *MOLECULAR PHYSICS*, *99*(4), 327-334. doi:10.1080/00268970010012608

"},"status":"public","language":[{"iso":"eng"}],"title":"Numerical self-consistent field method for polyatomic molecules","abstract":[{"text":"A method for non-relativistic self-consistent field (SCF) electronic structure calculations for polyatomic molecules is described, which retains the linear combination of atomic orbitals ansatz for molecular orbitals (MO-LCAO), but replaces the usual algebraic expansion of atom-centred radial parts in terms of basis functions (usually some kind of Gauss-type functions) by a numerical representation on a set of radial grid points around each centre. The radial parts are optimized, according to the variation principle, until self-consistency is achieved. Even though Fourier integral transform techniques are used the method works completely in ordinary space. Intermediate quantities defined in momentum space are evaluated in closed form.","lang":"eng"}],"first_author":"Andrae, Dirk","publication_identifier":{"issn":["0026-8976"],"eissn":["1362-3028"]},"doi":"10.1080/00268970010012608","_id":"1617967","publication":"MOLECULAR PHYSICS","date_submitted":"2010-12-07T16:48:27Z","year":"2001","quality_controlled":"1","accept":"1","department":[{"_id":"17982"}],"publisher":"TAYLOR & FRANCIS LTD","issue":"4","type":"journal_article","id":"1617967","article_type":"original","publication_status":"published","page":"327-334","isi":1,"volume":"99","external_id":{"isi":["000166816700009"]},"date_created":"2010-04-28T13:03:28Z","intvolume":" 99","date_updated":"2018-07-24T12:57:46Z"}]