Hi,
I have a question regarding test calculations I did with the old MBD implementation and the libMBD.
I succesfully compiled libMBD in version 6.6.0, and compared single point calculations, one using pbe and IVDW = 202, and one with pbe and IVDW = 14 (libmbd). To my understanding, both should use mbd-rsscs with the same default parameters and produce the same total energies. In practice, they give different total enegies:
system 1 (ON): -712.3539 eV (IVDW=202) and -712.4998 (IVDW=14)
system 2 (OP): -703.5948 eV (IVDW=202) and -703.6091 (IVDW=14)
system 3 (R): -356.2884 eV (IVDW=202) and -356.3015 (IVDW=14)
I have attached the input files for the 3 systems.
Can you tell me if I am missing something in the comparison? Should these energies be the same, or did something go wrong during my libMBD compilation?
Thanks a lot!