PAMoC User's Manual

List of Keywords

Ordered Alphabetically (by columns)
adp|dap|dispardispersion energy
arp|rap|reparrepulsion energy
bdf|wfn|idfinterface data-files
bdf|wfn|idfinterface data file
crycrystal data-file
csizelengths of crystal edges
dampdsp|dfd|dampdamping function of dispersion energy
damp|dampdsp|dfddamping function of dispersion energy
dap|dispar|adpdispersion energy
dbgmom|dbgnumom|dbgmonStewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)

dbgmon|dbgmom|dbgnumomStewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)

dbgnumom|dbgmon|dbgmomStewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)

dfd|damp|dampdspdamping function of dispersion energy
dispar|adp|dapdispersion energy
ecdinteraction energy data-file
ecmdl|em|ecmelectrostatic energy model
ecm|ecmdl|emelectrostatic energy model
eemElectronegativity Equalization Method
em|ecm|ecmdlelectrostatic energy model
epmmexact potential and multipole moment hybrid method
for electrostatic energy evaluation

export_dmasave DMA's on disk file
extexternal DMA data-file
frag|frg|framolecular fragment specification data-file
fra|frag|frgmolecular fragment specification data-file
frg|fra|fragmolecular fragment specification data-file
iam|pro|promolmodify density basis set
idf|bdf|wfninterface data-files
idf|bdf|wfninterface data file
igs|intgrid|numaccintegration grid selection
indDMA of unpolarized monomers data-file
intgrid|numacc|igsintegration grid selection
lsqleast-squares fitting of the electron density
momentororigin of moments
nomolrecavoid recognition of independent molecules
numacc|igs|intgridintegration grid selection
printdma|prtdmaPrinting Options for Nuclear Centred Distributed Multipole Analysis
printmom|prtmomPrinting Options for Molecular Electric Moments
promol|iam|promodify density basis set
pro|promol|iammodify density basis set
prtdma|printdmaPrinting Options for Nuclear Centred Distributed Multipole Analysis
prtmom|printmomPrinting Options for Molecular Electric Moments
radrule|rirsRadial Integration Rule Selection
rap|repar|arprepulsion energy
repar|arp|raprepulsion energy
rirs|radruleRadial Integration Rule Selection
stwStewart pseudoatoms data file
usedmaDMA specification
wfn|idf|bdfinterface data-files
wfn|idf|bdfinterface data file
Ordered by Topics and Categories
I/O files:
Charge Distributions:
Cartesian Multipole Moment Tensors and Polytensors:
Spherical Harminic Tensors:
Methods of Electron Density Partitioning (MEDPAC):
Methods of Numerical Integration:
Electrostatic energy:
Exchange-repulsion energy:
Dispersion energy:
Induction or polarization energy: