CALCULATION OF MOLECULAR GEOMETRIES AND ENERGIES BY A LOCAL DENSITY FUNCTIONAL-APPROACH Academic Article uri icon

abstract

  • We have used density functional theory in the local density approximation, as implemented in the DMoldouble numerical plus polarization (DMol/DNP) procedure, to calculate optimized geometries for a group of molecules containing only firstrow atoms. The results are in generally satisfactory agreement with experimentally determined structures. The DMol/DNP atomic and molecular energies are rather poor, when compared to highlevel ab initio GAUSSIAN 1 values (which are taken as the standard), but the errors do show excellent linear correlations with the total energies. These relationships allow the DMol/DNP results to be corrected to a high degree of accuracy, so that they can then be used to obtain atomization and dissociation energies that compare well with measured values. It is shown that the errors in the DMol/DNP energies tend to increase as the number of electrons becomes larger and the number of nuclei smaller. Copyright 1991 John Wiley & Sons, Inc.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.

citation count

  • 24

complete list of authors

  • SEMINARIO, JM||CONCHA, MC||POLITZER, P

publication date

  • January 1991

publisher