How to optimize geometry/do simulations in solid polymer (PMMA)?

05 September 2024 0 583 Report

I'm currently studying NLO properties of EO materials (DAST, YLD124, JRD1, C1) in solid polymer. The issue is, some of them are really long molecules and doing simple geometry optimization in ORCA will make them straightened which is probably not a structure they'll have in solid state. How to optimize them in solid polymers and with which program (ORCA, Gaussian, CP2K, CRYSTAL, ...)?

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