Top Page > Browsing

Ghost orbital Date: 2011/10/17 20:27 Name: Hadi Arefi Hi there, I am using OpenMX for geometry optimization and calculate adsorption energy of silicon surface and nanowires. Considering that basis set superposition error (BSSE) may cause to wrong result, I want to calculate it for my case. For this purpose I am going to use CP (counterpoise) method. So I need to investigate some "ghost orbitals" in my system (calculate the total energy in the case that one or some atoms are missing in the system but their basis set participate in calculation). I searched the web and manual but I could not find how include this in openmx. I really appreciate it if you could help me. Thanks very much in advance, Kind Regards, Hadi.

Page: [1]

Re: Ghost orbital ( No.1 ) Date: 2011/11/11 22:21 Name: T.Ozaki Hi, It is possible to perform the CP correction by OpenMX. See the manual, http://www.openmx-square.org/openmx_man3.6/node25.html Also, you can find several benchmark calculations for binding energy and the input file used for the calculations on the web site of the database 2011 in which the CP correction was taken into account. See, for example, http://www.jaist.ac.jp/~t-ozaki/vps_pao2011/H/index.html Regards, TO

Page: [1]