On the Use of Diatomic Orbitals in Calculations of the Electronic Wave Functions
On the Use of Diatomic Orbitals in Calculations of the Electronic Wave Functions
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This is less time than is required for some of the STAG integral programs. However, this is more time than would be required for the spheroidal coordinate orbitals Xpo since the same methods are used for both and the latter are simpler functions. An important incentive to the use of DO's would result if the computational effort for integrals of DO's could be reduced by improved integration methods. Perhaps one could find some method taking advantage of the fact that the DO's and their factors s...atisfy simple second-order differential equations. Some of the 17 ideas in the method used recently by Auffray, Percus, and Ross for atomic orbital integrals, in which the two-electron integrals were transformed to integrals over momentum space, may be applicable here .
- 19 - Appendices I. Computation of the DO's In the present calculations, only the homopolar molecule, with P-, = 0, is considered and the solution of (2. '^) is expressed oo k=mT6 ^ Where 5 = 0(=l) if ^ + m is even (odd). The summation is in steps of 2 over all even (odd) k, with k ^ m, if i is even (odd).
What to read after On the Use of Diatomic Orbitals in Calculations of the Electronic Wave Functions?
You can find similar books in the "Read Also" column, or choose other free books by James W Cooley to read onlineMoreLess
To quickly assess the difficulty of the text, read a short excerpt:
This is less time than is required for some of the STAG integral programs. However, this is more time than would be required for the spheroidal coordinate orbitals Xpo since the same methods are used for both and the latter are simpler functions. An important incentive to the use of DO's would result if the computational effort for integrals of DO's could be reduced by improved integration methods. Perhaps one could find some method taking advantage of the fact that the DO's and their factors s...atisfy simple second-order differential equations. Some of the 17 ideas in the method used recently by Auffray, Percus, and Ross for atomic orbital integrals, in which the two-electron integrals were transformed to integrals over momentum space, may be applicable here .
- 19 - Appendices I. Computation of the DO's In the present calculations, only the homopolar molecule, with P-, = 0, is considered and the solution of (2. '^) is expressed oo k=mT6 ^ Where 5 = 0(=l) if ^ + m is even (odd). The summation is in steps of 2 over all even (odd) k, with k ^ m, if i is even (odd).
What to read after On the Use of Diatomic Orbitals in Calculations of the Electronic Wave Functions?
You can find similar books in the "Read Also" column, or choose other free books by James W Cooley to read onlineMoreLess
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