Electronic Circular Dichroism

Available Methods

See the spectrum keyword for details.

Example Input File

An example input file for CCS takes the following form:

@method settings
basis: STO-3G
@end

@memory
max_mem: 1
@end

@jobs
task: ccs
@end

@ccs
restart: False
nstates: 3
spectrum: True
ecd: True
@end

@scf
conv_thresh: 1.0E-12
@end

@molecule
charge: 0
multiplicity: 1
units: bohr
xyz:
O        0.0000000000    0.0000000000    0.0000000000
H        0.0000000000    1.4304281903    1.1071565216
H        0.0000000000   -1.4304281903    1.1071565216
@end

Relevant Keywords

ecd
Description	Calculation of dipole rotational strengths for ECD spectra.
Type	bool
Default	False
Requirements	Requires the spectrum keyword to be True