Colonoscopy
发表于 2025-3-28 15:47:25
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易于交谈
发表于 2025-3-28 22:09:43
https://doi.org/10.1007/0-306-47520-0re discussed, and timings for calculations on a CRAY-1 with up to 637524 configurations and up to 172908 variational parameters are analyzed. Some examples of internally contracted and uncontracted calculations are compared. The stability of calculated electric dipole moments and electronic transiti
通情达理
发表于 2025-3-28 23:21:06
https://doi.org/10.1007/0-306-47520-0cally be characterized as aiming at a single goal: how can larger systems be made more accessible to increasingly sophisticated methods? It is evident that the development of modern computer hardware and software has greatly accelerated progress towards this goal. This development, however, has not
诙谐
发表于 2025-3-29 04:24:44
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浓缩
发表于 2025-3-29 10:23:48
https://doi.org/10.1007/0-306-47520-0puts emphasis on the separate and appropriate choice and optimization of the function spaces describing the zeroth order and the remaining part of the N-electron wavefunction, especially in excited states. The calculated wavefunctions are compact and physically transparent while the results for prop
玷污
发表于 2025-3-29 11:40:18
https://doi.org/10.1007/0-306-47520-0lations still fall short, in many cases, of requirements. Generally, single-reference methods have difficulties in handling nondynamical correlation effects (which are due to near degeneracies of the reference function). The configuration interaction method easily deals with these effects by the use
enhance
发表于 2025-3-29 18:42:46
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Canyon
发表于 2025-3-29 23:16:25
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新娘
发表于 2025-3-30 02:37:49
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jeopardize
发表于 2025-3-30 04:07:29
https://doi.org/10.1007/0-306-47520-0n values are written as a non-linear combination of integrals where the coefficients describe the wavefunction. Methods for calculating the wavefunction from the variational principle applied to the energy expectation value may be many and varied, but usually reduce to a prescription for the processing of integrals.