Index

_

__init__() (dp5.analysis.dp4.DP4 method)

A

atom_num_to_symbol() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method)

B

BaseDFTMethod (class in dp5.dft.base_dft_method), [1]

basis_dict (dp5.dft.orca.DFTMethod attribute) BIC_minimisation_region_full() (in module dp5.nmr_processing.proton.bic_minimisation)

D

dft_calculations() (in module dp5.dft.run_dft) DFTMethod (class in dp5.dft.gaussian), [1] (class in dp5.dft.nwchem), [1] (class in dp5.dft.orca), [1] DP4 (class in dp5.analysis.dp4) dp5.analysis.dp4 module dp5.conformer_search module dp5.dft module

dp5.dft.base_dft_method module dp5.dft.gaussian module dp5.dft.nwchem module dp5.dft.orca module dp5.dft.run_dft module

E

e_options() (dp5.dft.gaussian.DFTMethod method), [1] (dp5.dft.nwchem.DFTMethod method), [1] energy() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method)

F

functional_dict (dp5.dft.nwchem.DFTMethod attribute) (dp5.dft.orca.DFTMethod attribute)

G

gasConstant (dp5.dft.base_dft_method.BaseDFTMethod attribute), [1] get_files() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method)

H

hartree_to_kJ (dp5.dft.base_dft_method.BaseDFTMethod attribute), [1]

I

is_completed() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method)

is_converged() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method) iterative_assignment() (in module dp5.nmr_processing.proton.assign)

M

module dp5.analysis.dp4 dp5.conformer_search dp5.dft dp5.dft.base_dft_method dp5.dft.gaussian dp5.dft.nwchem dp5.dft.orca dp5.dft.run_dft

multiproc_BIC_minimisation() (in module dp5.nmr_processing.proton.bic_minimisation)

N

nmr() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method)

nmr_options() (dp5.dft.gaussian.DFTMethod method), [1] (dp5.dft.nwchem.DFTMethod method), [1]

O

opt() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method) (dp5.dft.nwchem.DFTMethod method) (dp5.dft.orca.DFTMethod method)

opt_options() (dp5.dft.gaussian.DFTMethod method), [1] (dp5.dft.nwchem.DFTMethod method), [1]

P

prepare_command() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method), [1] (dp5.dft.nwchem.DFTMethod method), [1] (dp5.dft.orca.DFTMethod method), [1]

proton_processing() (in module dp5.nmr_processing.proton.process)

R

read_file() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method), [1] (dp5.dft.nwchem.DFTMethod method), [1] (dp5.dft.orca.DFTMethod method), [1]

T

temperature (dp5.dft.base_dft_method.BaseDFTMethod attribute), [1]

W

write_file() (dp5.dft.base_dft_method.BaseDFTMethod method), [1] (dp5.dft.gaussian.DFTMethod method), [1] (dp5.dft.nwchem.DFTMethod method), [1] (dp5.dft.orca.DFTMethod method), [1]