GitHub - aolykhin/numeric_dipole_moments: This code can generate numerical references for the permanent and transition dipole moments

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This code can generate numerical references for the permanent and transition dipole moments

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Name		Name	Last commit message	Last commit date
Latest commit History 99 Commits
README.txt		README.txt
geom_anisole.xyz		geom_anisole.xyz
geom_anti_4_methoxyindole.xyz		geom_anti_4_methoxyindole.xyz
geom_anti_5_hydroxyindole.xyz		geom_anti_5_hydroxyindole.xyz
geom_anti_5_methoxyindole.xyz		geom_anti_5_methoxyindole.xyz
geom_benzonitrile.xyz		geom_benzonitrile.xyz
geom_butadiene.xyz		geom_butadiene.xyz
geom_ch5_scan.xyz		geom_ch5_scan.xyz
geom_cis_2_naphthol.xyz		geom_cis_2_naphthol.xyz
geom_co_scan.xyz		geom_co_scan.xyz
geom_crh_scan.xyz		geom_crh_scan.xyz
geom_dimethoxybenzene.xyz		geom_dimethoxybenzene.xyz
geom_fluorobenzene.xyz		geom_fluorobenzene.xyz
geom_formaldehyde.xyz		geom_formaldehyde.xyz
geom_furan.xyz		geom_furan.xyz
geom_furan_rotated.xyz		geom_furan_rotated.xyz
geom_furan_shifted.xyz		geom_furan_shifted.xyz
geom_h2co_scan.xyz		geom_h2co_scan.xyz
geom_h2o.xyz		geom_h2o.xyz
geom_h2o_scan.xyz		geom_h2o_scan.xyz
geom_indole.xyz		geom_indole.xyz
geom_phenol.xyz		geom_phenol.xyz
geom_phenol_opt.xyz		geom_phenol_opt.xyz
geom_phenol_scan_10e9o.xyz		geom_phenol_scan_10e9o.xyz
geom_phenol_scan_12e11o.xyz		geom_phenol_scan_12e11o.xyz
geom_propynal.xyz		geom_propynal.xyz
geom_syn_6_methoxyindole.xyz		geom_syn_6_methoxyindole.xyz
geom_trans_2_naphthol.xyz		geom_trans_2_naphthol.xyz
geom_x14_dimethoxybenzene.xyz		geom_x14_dimethoxybenzene.xyz
geom_x1_fluoronaphthalene.xyz		geom_x1_fluoronaphthalene.xyz
geom_x2_cyanoindole.xyz		geom_x2_cyanoindole.xyz
geom_x2_fluoronaphthalene.xyz		geom_x2_fluoronaphthalene.xyz
geom_x3_cyanoindole.xyz		geom_x3_cyanoindole.xyz
geom_x4_cyanoindole.xyz		geom_x4_cyanoindole.xyz
geom_x4_fluoroindole.xyz		geom_x4_fluoroindole.xyz
geom_x5_cyanoindole.xyz		geom_x5_cyanoindole.xyz
geom_x5_fluoroindole.xyz		geom_x5_fluoroindole.xyz
geom_x6_fluoroindole.xyz		geom_x6_fluoroindole.xyz
geom_x6_methylindole.xyz		geom_x6_methylindole.xyz
geom_x7_azaindole.xyz		geom_x7_azaindole.xyz
numeric_PDM.py		numeric_PDM.py
numeric_TDM.py		numeric_TDM.py
organic_dataset.py		organic_dataset.py
sort.py		sort.py

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These tests can be used to compute analytic and numeric permanent (PDM) and transition (TDM) dipole moments.
The numeric values are scanned across set of electric fields, geometries, and on-top functionals. 
The resulting table contains data required to get converged numerical results.


Methods: 
	- state-specific pair-density functional theory (SS-PDFT)
	- state-averaged pair-density functional theory (SA-PDFT) 
	- compresed multi-state pair-density functional theory (CMS-PDFT) 

Numeric PDM:
	- SS-PDFT, SA-PDFT, CMS-PDFT
Numeric TDM:
	- CMS-PDFT

Ultimately these tests will be converged into a single one