GitHub - sampk1203/Charge-models-for-CO2: Classical model development for CO2

See Project summary PDF

Name		Name	Last commit message	Last commit date
1_static		1_static
2_qeq		2_qeq
3_drude		3_drude
4_orb		4_orb
calc-ir-spectra-from-lammps		calc-ir-spectra-from-lammps
papers		papers
.gitattributes		.gitattributes
CO2.bibtex		CO2.bibtex
CO2.densities		CO2.densities
CO2.densitiesinfo		CO2.densitiesinfo
CO2.engrad		CO2.engrad
CO2.gbw		CO2.gbw
CO2.inp		CO2.inp
CO2.opt		CO2.opt
CO2.property.txt		CO2.property.txt
CO2.xyz		CO2.xyz
CO2_atm.data		CO2_atm.data
CO2_data.data		CO2_data.data
CO2_esp.gjf		CO2_esp.gjf
CO2_opt.gjf		CO2_opt.gjf
CO2_trj.xyz		CO2_trj.xyz
IR-zoom-spectra-quantumcorrected_drude.png		IR-zoom-spectra-quantumcorrected_drude.png
IR-zoom-spectra-quantumcorrected_orb.png		IR-zoom-spectra-quantumcorrected_orb.png
IR-zoom-spectra-quantumcorrected_qeq.png		IR-zoom-spectra-quantumcorrected_qeq.png
IR-zoom-spectra-quantumcorrected_static.png		IR-zoom-spectra-quantumcorrected_static.png
Project summary.pdf		Project summary.pdf
README.md		README.md
angle_scan.gjf		angle_scan.gjf
bond_scan.gjf		bond_scan.gjf
packmol.in		packmol.in
simbox.xyz		simbox.xyz

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