Title of article :
Explicitly correlated R12 coupled cluster calculations for open shell systems
Author/Authors :
Noga، نويسنده , , Jozef and Valiron، نويسنده , , Pierre، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Pages :
9
From page :
166
To page :
174
Abstract :
Explicitly correlated coupled cluster R12 (CC-R12) calculations for open shell systems are reported for the first time. We have implemented a single reference UHF based CC-R12 at the level of single and double excitations (CCSD-R12). Illustrative results for first row atoms and their anions are shown, together with electron affinities. We have turned our attention to convergence properties toward the basis set limit using various modifications of the `standard approximationʹ. It is shown that for the vast majority of calculations one can skip some of the computationally demanding terms, basically without loss of accuracy.
Journal title :
Chemical Physics Letters
Serial Year :
2000
Journal title :
Chemical Physics Letters
Record number :
1772365
Link To Document :
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