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Revision 1 as of 2020-07-06 09:55:14

location: Elecoup

Elecoup主要功能有:1 基于HF计算两个激发态之间的耦合积分; 2 两个分子片之间的电荷迁移积分; 3 两个分子片激发态之间的耦合积分等。

一般关键词

Iprt

UHF

Nexcit

=== GR_APR ====

HPALPHA

HPBETA

DFT

ENETRANS

ELECTRANS

TDDFT

Threshcoef

Orthomo

高级关键词