PAMoC User's Manual
List of Keywords
Ordered Alphabetically (by columns)
adp|dap|dispar
dispersion energy
arp|rap|repar
repulsion energy
bdf|wfn|idf
interface data-files
bdf|wfn|idf
interface data file
cry
crystal data-file
csize
lengths of crystal edges
dampdsp|dfd|damp
damping function of dispersion energy
damp|dampdsp|dfd
damping function of dispersion energy
dap|dispar|adp
dispersion energy
dbgmom|dbgnumom|dbgmon
Stewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)
dbgmon|dbgmom|dbgnumom
Stewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)
dbgnumom|dbgmon|dbgmom
Stewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)
dfd|damp|dampdsp
damping function of dispersion energy
dispar|adp|dap
dispersion energy
ecd
interaction energy data-file
ecmdl|em|ecm
electrostatic energy model
ecm|ecmdl|em
electrostatic energy model
eem
Electronegativity Equalization Method
em|ecm|ecmdl
electrostatic energy model
epmm
exact potential and multipole moment hybrid method
for electrostatic energy evaluation
export_dma
save DMA's on disk file
ext
external DMA data-file
frag|frg|fra
molecular fragment specification data-file
fra|frag|frg
molecular fragment specification data-file
frg|fra|frag
molecular fragment specification data-file
iam|pro|promol
modify density basis set
idf|bdf|wfn
interface data-files
idf|bdf|wfn
interface data file
igs|intgrid|numacc
integration grid selection
ind
DMA of unpolarized monomers data-file
intgrid|numacc|igs
integration grid selection
lsq
least-squares fitting of the electron density
momentor
origin of moments
nomolrec
avoid recognition of independent molecules
numacc|igs|intgrid
integration grid selection
printdma|prtdma
Printing Options for Nuclear Centred Distributed Multipole Analysis
printmom|prtmom
Printing Options for Molecular Electric Moments
promol|iam|pro
modify density basis set
pro|promol|iam
modify density basis set
prtdma|printdma
Printing Options for Nuclear Centred Distributed Multipole Analysis
prtmom|printmom
Printing Options for Molecular Electric Moments
radrule|rirs
Radial Integration Rule Selection
rap|repar|arp
repulsion energy
repar|arp|rap
repulsion energy
rirs|radrule
Radial Integration Rule Selection
stw
Stewart pseudoatoms data file
usedma
DMA specification
wfn|idf|bdf
interface data-files
wfn|idf|bdf
interface data file
Ordered by Topics and Categories
I/O files:
idf|bdf|wfn
interface data-files
cry
crystal data-file
ecd
interaction energy data-file
ext
external DMA data-file
frg|fra|frag
molecular fragment specification data-file
idf|bdf|wfn
interface data file
ind
DMA of unpolarized monomers data-file
stw
Stewart pseudoatoms data file
Charge Distributions:
eem
Electronegativity Equalization Method
export_dma
save DMA's on disk file
ext
external DMA data-file
prtdma|printdma
Printing Options for Nuclear Centred Distributed Multipole Analysis
prtmom|printmom
Printing Options for Molecular Electric Moments
Cartesian Multipole Moment Tensors and Polytensors:
export_dma
save DMA's on disk file
momentor
origin of moments
prtdma|printdma
Printing Options for Nuclear Centred Distributed Multipole Analysis
prtmom|printmom
Printing Options for Molecular Electric Moments
Spherical Harminic Tensors:
ecd
interaction energy data-file
export_dma
save DMA's on disk file
lsq
least-squares fitting of the electron density
prtdma|printdma
Printing Options for Nuclear Centred Distributed Multipole Analysis
prtmom|printmom
Printing Options for Molecular Electric Moments
Methods of Electron Density Partitioning (MEDPAC):
dbgmom|dbgnumom|dbgmon
Stewart partitioning of the Electron Density
in fuzzy atomic components (pseudoatoms)
lsq
least-squares fitting of the electron density
usedma
DMA specification
Methods of Numerical Integration:
igs|intgrid|numacc
integration grid selection
radrule|rirs
Radial Integration Rule Selection
Electrostatic energy:
csize
lengths of crystal edges
em|ecm|ecmdl
electrostatic energy model
epmm
exact potential and multipole moment hybrid method
for electrostatic energy evaluation
ind
DMA of unpolarized monomers data-file
Exchange-repulsion energy:
arp|rap|repar
repulsion energy
Dispersion energy:
adp|dap|dispar
dispersion energy
dfd|damp|dampdsp
damping function of dispersion energy
Induction or polarization energy:
Miscellanea:
iam|pro|promol
modify density basis set
nomolrec
avoid recognition of independent molecules