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- Norman, P., et al.
(författare)
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Efficient parallel implementation of response theory : Calculations of the second hyperpolarizability of polyacenes
- 1996
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Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 253:1-2, s. 1-7
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Tidskriftsartikel (refereegranskat)abstract
- We describe an efficient parallel implementation of response theory for calculations of molecular properties, and demonstrate its performance by calculations on a series of polyacene molecules, from benzene to hexacene. The polarizability and the second hyperpolarizability of the molecules in this series are found to scale as N 1.4 and N 3.5, respectively, where N is the number of benzene rings in the molecule. These N-dependences are weaker than those predicted for the linear polyenes.
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2. |
- Ruud, K., et al.
(författare)
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Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
- 1998
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 108:19, s. 7973-7979
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Tidskriftsartikel (refereegranskat)abstract
- We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.
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