On nonadiabatic SCF calculations of molecular properties
نویسندگان
چکیده
منابع مشابه
On nonadiabatic SCF calculations of molecular properties
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. The first step in any quantum–mechanical treatment of atomic and molecular systems is the sepa...
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ژورنال
عنوان ژورنال: Journal of Physics B: Atomic, Molecular and Optical Physics
سال: 2009
ISSN: 0953-4075,1361-6455
DOI: 10.1088/0953-4075/43/2/025101