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· 量子化学程序Dalton的编译方法和运行方式简介An introduction to the compilation and running mode of Dalton quantum chemistry program文/Sobereva@北京科音First r ...,计算化学公社 · [hr]说明：本文由 ChatGPT 和 Notion AI 辅助完成系统：Ubuntu 22.04，20.04 均测试成功dalton 版本：Dalton 2020 [hr]Dalton 是一个开源的量子化学 ...,计算化学公社 · 量化理论 389 算法与编程 150 Gaussian/gview 4235 ORCA 1758 GAMESS-US 313 Molclus 307 Molpro 285 Molcas 110 xtb 171 Dalton 198 PSI4 115 NWChem 51 MRCC/CFOUR 53 Q … · 利用Multiwfn令Dalton计算时使用其它程序产生的轨道作为初猜Using Multiwfn to take orbitals generated by other programs as initial guess in Dalton calculations文/ ...,计算化学公社 · 使用Dalton通过CC3方法极高精度计算激发态Extremely high-precision calculation of excited states using the CC3 method in Dalton program文/Sobereva@北京科音 202 ...,计算化学公社
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