Re: [Wien] Total energy of molecular H2
Below are reference links on H2 molecule calculations using WIEN2k: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp. 31-48 (1996)] On 6/15/2015 1:08 AM, shamik chakrabarti wrote: Dear wien2k users, We need to calculate the total energy of H2 molecule. Is there any reference in which it has been done using the code wien2k...or is there any guideline to do so?... Any response in this regard will be helpful for us. Thanks in advance, with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Total energy of molecular H2
Dear Gavin, Thanks a lot!!!...It will be very helpful for us. with regards, On Mon, Jun 15, 2015 at 8:48 PM, Gavin Abo gs...@crimson.ua.edu wrote: Below are reference links on H2 molecule calculations using WIEN2k: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp. 31-48 (1996)] On 6/15/2015 1:08 AM, shamik chakrabarti wrote: Dear wien2k users, We need to calculate the total energy of H2 molecule. Is there any reference in which it has been done using the code wien2k...or is there any guideline to do so?... Any response in this regard will be helpful for us. Thanks in advance, with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Total energy of molecular H2
Dear wien2k users, We need to calculate the total energy of H2 molecule. Is there any reference in which it has been done using the code wien2k...or is there any guideline to do so?... Any response in this regard will be helpful for us. Thanks in advance, with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
