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Appendix A. Keyword Reference |  |
| SPIN | ||
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Appendix A. Keyword Reference | |
SPIN — Final UHF spin matrix will be printed.
SPIN
The spin matrix, defined as the difference between the alpha and beta density matrices in a UHF SCF procedure, will be printed. If the system has a closed shell ground state (e.g. methane with UHF) the spin matrix will be null. If SPIN is not requested in a UHF calculation, then the diagonal of the spin matrix, that is the spin density on the atomic orbitals, will be printed.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| SPARSE |  |
SREF |