1990
DOI: 10.1063/1.458184
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Pseudospectral generalized valence-bond calculations: Application to methylene, ethylene, and silylene

Abstract: The pseudospectral (PS) method for self-consistent-field calculations is extended for use in generalized valence-bond calculations and is used to calculate singlet-triplet excitation energies in methylene, silylene, and ethylene molecules and bond dissociation and twisting energies in ethylene. We find that the PS calculations lead to an accuracy in total energies of <0.1 kcallmol and excitation energies to <0.01 kcallmol for all systems. With effective core potentials on Si, we find greatly improved accuracy … Show more

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Cited by 76 publications
(39 citation statements)
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“…Using eqn. (44) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 out Λ in terms of these three basic quantities, we obtain…”
Section: Computing ∂λ ∂∆Pqmentioning
confidence: 96%
“…Using eqn. (44) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 out Λ in terms of these three basic quantities, we obtain…”
Section: Computing ∂λ ∂∆Pqmentioning
confidence: 96%
“…The parallel pseudo spectral algorithm has been described in our previous study, and we shall only present the basic idea without detailed elaboration. In PS algorithm, the Coulomb matrix ( J ) elements and the exchange matrix ( K ) elements are calculated via, Jij=false∑gQifalse(rgfalse)false∑μνρνμAμν|rgRjfalse(rgfalse) Kij=false∑gQifalse(rgfalse)false∑μνρνμAμj|rgRνfalse(rgfalse) where ρνμ is an element of the density matrix, Rjtrue(rgtrue) is the atomic basis function j evaluated at a grid point rg, Aμν|rg is a three‐center, one‐electron integral representing the field at rg due to the product of two atomic basis functions indexed by μ and ν, and Qitrue(rgtrue) is the least squares fitting operator given by, …”
Section: Parallel Implementationmentioning
confidence: 99%
“…Excitation energies predicted for the lowest triplet state and the two lowest excited singlet states 1 B 1 and 2 1 A 1 were within a kcal mol 1 of the predictions of the full CI calculation when triple excitations were included, but only for the 2 1 A 1 state was there marked improvement over the inclusion of only single and double excitations. SiH 2 and SiF 2 were among several species used as 'guinea pigs' for new pseudospectral algorithms for electronic structure calculations 231,232 . Absolute energies agreed to within 0.25 kcal mol 1 with those from conventional basis sets, and relative energies were within 0.1 kcal mol 1 , with enhanced computation speeds.…”
Section: Benchmark Calculations On Silylenesmentioning
confidence: 99%