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这是笔者从大四的时候闲来无聊写的一个量化程序，各位如果有兴趣的话可以来读一读。程序在linux下编译很简单，装上ifort直接make就可以。笔者没有在windows下编译过，.,计算化学公社 基于原子密度的紧束缚方法（atomic density based tight-binding，aTB）是张英峰等人开发的一种半经验方法，是目前流行的DFTB、GFN-xTB之外的另一种紧束缚模型。该.,计算化学公社 论坛首页 理论与计算化学 (Theoretical and Computational Chemistry) 量子化学 (Quantum Chemistry) 大体系激发态计算方法TDA-aTB在Amesp中的使用 返回列表 Return Views:501|回复 Reply:0 对于ORCA和RI不了解的朋友在阅读本帖前可以看一下社长的帖子 http://sobereva.com/214，本帖对比的软件是ORCA和我的软件Amesp，内容是纯泛函开RI后的速度对比，以及耗时成.,计算化学公社
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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