chemt tools
commands
Commands:
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help
this output
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xyz outputfile
xyz outputfile [number] {--[type]}
parse geometry
[number] - geometry number, default is last
--[type] - output type:
--gaussian - gaussian input which is by default
--xyz - xyz type
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opt outputfile
parse opt/ status
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plus inputfile
--line=[number]
from wich xyz line
--{x|y|z}=[double]
how much to add to x, y or z coordinte
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rotate inputfile
--atom=[number]
from wich xyz line atom
--{x|y|z}=[double]
how much deg. to rotate according x, y or z axiz
--out=[filename]
optinal. rezults to filell
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compare [double] inputfile1 inputfile2
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move inputfile --atom=[number] --set=[1|2] {--out=filename}
--set=1: atom as (0,0,0) for XYZ
--set=2: atom second for rotation accordidig Z axis
--out=filename: write rezult to file also, availible with --set=2 only
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get outputfile {E0|S|t|ts|f|Density|FreqRaman}
E0
get SCF Done energies
S
get Excited state energies data
t
get astro. running time (G16)
ts
get astro. running time (G16) in seconds
f
termination status
FreqRaman
Freq. calculation data
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Density {number}
1 - Ground to excited state transition electric dipole moments
rez. table:
state X Y Z Dip. S.
2 - Ground to excited state transition velocity dipole moments
rez. table:
state X Y Z Dip. S.
3 - Ground to excited state transition magnetic dipole moments
rez. table
state X Y Z
4 - Ground to excited state transition velocity quadrupole moments
rez. table
state XX YY ZZ XY XZ YZ
---
FreqRaman
prints table: Mode,Frequencies,Red. masses,Frc consts,IR Inten,Raman Activ
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==CSV format XYZ coordinates==
xyz -f=outputfile --csv
xyz --file=outputfile --csv
xyz --file=inputfile --csv -i
xyz --file=inputfile --csv --input
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charges {number}
1 - Mulliken charges Condensed to atoms (all electrons)
2 - Mulliken charges with hydrogens summed into heavy atoms
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sort inputfile {--axis=x|y|z}
sorts XYZ according the chosen axis. Default axis is Z
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dipole
Dipole moment (field-independent basis, Debye):
comment: form the begining xyz
rez. table:
X Y Z Dipole
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update inputfile1 inputfile2 atom1 atom2 atom3
inputfile1 - XYZ in which should be moved
inputfile2 - XYZ working structure
atom1 atom2 atom3 - atom numbers for common plane of both structures
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* arbitrary signs and symbols:
{} - optinal values
[] - value type
inputfile - Gaussian input file
outputfile - Gaussian output file
version
0.9 beta
downloads & licence
contact e-mail: mindaugas.macernis@ff.vu.lt