Re: [Wien] results of NMR calculations

.   regards   Robert   On 04 February 2014 PM 9:50:41 gilles SILLY wrote: Le 31/01/2014 15:22, Peter Blaha a écrit : Hi, Here are the results with the new code : The difference

Re: [Wien] results of NMR calculations

, gilles SILLY wrote: Dear all, We tried to reproduce calculations of PRB 85, 245117 (2012) and we found some difference between our results and those of the pub. We were careful to take RMT(F)=1.8, R-MT*K-MAX=8 and 512

Re: [Wien] results of NMR calculations

results with our new work in PRB 89, 014402 (2014) The old date are without core-correction and DUC (basis set correction). Still, at first glance I see differences between your results and our new ones ... Peter On 01/31/2014 10:34 AM, gilles SILLY wrote: Dear all, We tried to reproduce

Re: [Wien] I find an error of L2main QTL-B

at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Gilles Silly Institut Charles Gerhardt Montpellier UMR 5253 CNRS-UM2-ENSCM-UM1 Chalcogénures et Verres CC1503, Université de Montpellier II Place Eugène Bataillon 34095 Montpellier cedex 5 tel: 33

[Wien] results of NMR calculations

wrong ? best regards -- Gilles Silly Institut Charles Gerhardt Montpellier UMR 5253 CNRS-UM2-ENSCM-UM1 Chalcogénures et Verres CC1503, Université de Montpellier II Place Eugène Bataillon 34095 Montpellier cedex 5 tel: 33 (0)4 67 14 33 67 Fax: 33 (0)4 67 14 42 90 email: gilles.si...@univ