Dear Mostafa I'm abroad and have no access to my publications archive. However, a brief but interesting quantum chemical account can be found in the ORCA (a quantum chemistry suite of codes) manual at pages 49-51. The pdf manual can be found here: http://www.cec.mpg.de/media/Forschung/ORCA/orca_manual_3_0_1.pdf
Best Wishes Giuseppe Quoting Mostafa Youssef <[email protected]>: > Dear Giuseppe, > > > The ethylene rotation example you mentioned is very interesting. I > wonder if there is a reference you recommend that carefully analyzed > this case with DFT or other quantum chemical approaches. > > > Best Regards, > Mostafa > MIT -- ******************************************************** - 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
