Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase

The snapshots.zip contains the snapshots extracted from QM/MM AIMD simulations used in 2PA calculations The 2pa_inp_out.zip contains the 2PA calculation input and output files for each of the snapshots.snapshots.zip 压缩包内含从用于双光子吸收（Two-Photon Absorption，2PA）计算的量子力学/分子力学（Quantum Mechanics/Molecular Mechanics，QM/MM）从头算分子动力学（Ab Initio Molecular Dynamics，AIMD）模拟中提取的结构快照文件。 2pa_inp_out.zip 压缩包则包含针对每一份结构快照的双光子吸收计算输入与输出文件。