[{"date_created":"2010-04-28T13:03:28Z","external_id":{"isi":["000166816700009"]},"volume":"99","page":"327-334","isi":1,"date_updated":"2018-07-24T12:57:46Z","intvolume":" 99","issue":"4","publisher":"TAYLOR & FRANCIS LTD","publication_status":"published","article_type":"original","id":"1617967","type":"journal_article","year":"2001","date_submitted":"2010-12-07T16:48:27Z","publication":"MOLECULAR PHYSICS","_id":"1617967","doi":"10.1080/00268970010012608","publication_identifier":{"eissn":["1362-3028"],"issn":["0026-8976"]},"department":[{"_id":"17982"}],"accept":"1","quality_controlled":"1","title":"Numerical self-consistent field method for polyatomic molecules","language":[{"iso":"eng"}],"citation":{"angewandte-chemie":"D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, *MOLECULAR PHYSICS*, **2001**, *99*, 327-334.","apa_indent":"Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. *MOLECULAR PHYSICS*, *99*(4), 327-334. doi:10.1080/00268970010012608

","bio1":"Andrae D (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. *MOLECULAR PHYSICS* 99, 327-334.","chicago":"Andrae, Dirk. 2001. “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.

","lncs":" Andrae, D.: Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS. 99, 327-334 (2001).","wels":"Andrae, D. (2001): Numerical self-consistent field method for polyatomic molecules *MOLECULAR PHYSICS*,99:(4): 327-334.","aps":" D. Andrae, Numerical self-consistent field method for polyatomic molecules, MOLECULAR PHYSICS **99**, 327 (2001).","mla":"Andrae, Dirk. “Numerical self-consistent field method for polyatomic molecules”. *MOLECULAR PHYSICS* 99.4 (2001): 327-334.","ieee":" D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, *MOLECULAR PHYSICS*, vol. 99, 2001, pp. 327-334.","harvard1":"Andrae, D., 2001. Numerical self-consistent field method for polyatomic molecules. *MOLECULAR PHYSICS*, 99(4), p 327-334.","apa":"Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. *MOLECULAR PHYSICS*, *99*(4), 327-334. doi:10.1080/00268970010012608","default":"Andrae D (2001)

*MOLECULAR PHYSICS* 99(4): 327-334.","ama":"Andrae D. Numerical self-consistent field method for polyatomic molecules. *MOLECULAR PHYSICS*. 2001;99(4):327-334."},"status":"public","author":[{"full_name":"Andrae, Dirk","autoren_ansetzung":["Andrae, Dirk","Andrae","Dirk Andrae","Andrae, D","Andrae, D.","D Andrae","D. Andrae"],"id":"20327","last_name":"Andrae","first_name":"Dirk"}],"first_author":"Andrae, Dirk","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"}]}]