Dear Anna For any information about exchange-correlation functionals which can be used with Espresso, please read Modules/funct.f90 in espresso file. Bests
2016-05-10 19:44 GMT+03:00 Giuseppe Mattioli <[email protected]>: > > Dear Anna > What is B3LYP+D? > Best > Giuseppe > > Anna Maria Ferrari <[email protected]> ha scritto: > > > dear all > > i need to calculate TiO2 with B3lYP+D > > where it is possible to find and example of input for this or any system? > > > > thanks in advance > > anna > > > > < > https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail > > > > Mail > > priva di virus. www.avast.com > > < > https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail > > > > <#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2> > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Bahadır SALMANKURT Ph.D. Candidate Sakarya University, TURKEY
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