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Atomic and molecular electronic structure program (Amesp)是由张英峰独立开发的一款GTO框架的闭源免费的量子化学软件，软件由Fortran语言编写，软件网址为www.amesp.xyz.,计算化学公社 Gaussian-Amesp 联用方案 gamesp.pymizu-bai2023.10.12一、前言其实从 Amesp 发布之后就答应了要写 Gaussian-Amesp，然后一直咕到现在，直到前两天看到了有人写了 ase.,计算化学公社 如题,本人使用Amesp 2.1版本在TD (ris)-wB97x-D3/def2-TZVP (-f)级别下计算三个分子 (Benzophenone,Cinnamic acid,Para-aminobenzoic acid)的前5个单重激发态的时候发现结果非常诡异, 其能量和正常的紫外-可见激发相比明显过于小了 (s1<1eV), 甚至有一个是负值. 各位老师，我在用Amesp（量子化学软件Amesp简介 - 量子化学 (Quantum Chemistry) - 计算化学公社）计算二聚体的电荷转移积分时，出现了memory的报错，一开始是server02.,计算化学公社
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