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go back to [[Main Page]], [[Chemistry & More]] | go back to [[Main Page]], [[Chemistry & More]] | ||
*''' List of very useful papers ''' | *''' List of very useful papers '''Fundamentals of Plane Wave calculations: [http://prola.aps.org/abstract/RMP/v64/i4/p1045_1 ]Test on functionals: [http://prola.aps.org/abstract/PRB/v59/i11/p7413_1] | ||
Fundamentals of Plane Wave calculations: [http://prola.aps.org/abstract/RMP/v64/i4/p1045_1 ] | CI-NEB: d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1] Universality and related concepts: [http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WHJ-4C4BK02-2&_user=1517337&_coverDate=05%2F15%2F2004&_alid=685117810&_rdoc=8&_fmt=full&_orig=search&_cdi=6852&_sort=d&_docanchor=&view=c&_ct=29&_acct=C000053456&_version=1&_urlVersion=0&_userid=1517337&md5=18bed248f00f637918096b4132a79e66] | ||
Test on functionals: [http://prola.aps.org/abstract/PRB/v59/i11/p7413_1] | |||
CI-NEB: | |||
d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1] | |||
Universality and related concepts: [http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WHJ-4C4BK02-2&_user=1517337&_coverDate=05%2F15%2F2004&_alid=685117810&_rdoc=8&_fmt=full&_orig=search&_cdi=6852&_sort=d&_docanchor=&view=c&_ct=29&_acct=C000053456&_version=1&_urlVersion=0&_userid=1517337&md5=18bed248f00f637918096b4132a79e66] | |||
[http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000099000001016105000001&idtype=cvips] | [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000099000001016105000001&idtype=cvips] | ||
[http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf] | [http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf] | ||
Revision as of 10:57, 12 June 2009
go back to Main Page, Chemistry & More
CI-NEB: d-band model: [3] Universality and related concepts: [4] [5] [6] Bayesian: [7]
- Interesting review on the accuracy of quantum chemical methods.File:A priori calculation molecular properties-Helgaker-04.pdf
- d and f polarization function basis sets by Frenking and coworkers. File:1993-CPL-208-237.pdf, File:1993-CPL-208-111.pdf, and a correction File:1994-CPL-224-603.pdf