Physics – Quantum Physics
Scientific paper
2009-07-31
Physics
Quantum Physics
Scientific paper
We argue that the dynamic extended molecular orbital (DEMO) method may be
less accurate than expected because the motion of the center of mass was not
properly removed prior to the SCF calculation. Under such conditions the virial
theorem is a misleading indication of the accuracy of the wavefunction.
No associations
LandOfFree
On nonadiabatic SCF calculations of molecular properties does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with On nonadiabatic SCF calculations of molecular properties, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and On nonadiabatic SCF calculations of molecular properties will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-154528