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高斯如何输出非绝热耦合矩阵元？

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WhatAYoumu

发布时间: 2024-9-6 18:37

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本帖最后由 WhatAYoumu 于 2024-9-6 18:41 编辑各位老师好，最近想复现一下这篇文章（J. Phys. Chem. A 2021, 125, 9000−9010）中的速率计算公式。在Internal Conversion中需要计算Vm这一项，里面需 ...

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WhatAYoumu 发表于 Post on 2024-9-7 01:58:23

风起~ 发表于 2024-9-6 20:13
NonAdiabaticCoupling
Requests that the ground-to-excited-state non-adiabatic coupling be computed. ...

感谢！

风起~ 发表于 Post on 2024-9-6 20:13:36

NonAdiabaticCoupling
Requests that the ground-to-excited-state non-adiabatic coupling be computed. NAC is a synonym for
this option. NoNonAdiabaticCoupling and NoNAC suppress this behavior. The default is NoNAC when
computing energies or energies+gradients because the extra cost is non-trivial. The default is NAC during
frequency calculations where the extra cost is negligible.

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