MP2 single points
-
We are researching LiF and we are interested in creating a potential energy curve for the crystalline structure of LiF. From what we have already found out, a diatomic case is not described in an asymptotically correct way by any density functional but is described by MP2–MP4 (the internal energy with Coulomb energy subtracted goes to 0 at large distances).
In the manual, it is mentioned that CRYSTAL can compute MP2 for single points. However, when we launch it, the following error happens:
We tried both the parallel and the serial version, the error is the same. Actually, for the parallel version it starts to compute MP2 and then falls out.
What can be the issue?
-
Hi,
The MP2 option is no longer supported in recent versions of the CRYSTAl program. If you are interested in a periodic MP2 calculation, my suggestion is to contact Lorenzo Maschio ([email protected]) and Denis Usvyat ([email protected]) directly, who may provide guidance in the use of the CRYSCOR program.
