First-order Properties

First-order Properties#

Available Coupled Cluster Methods#

Available Cluster Perturbation Methods#

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
dipole: 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#

dipole

Description

Calculate dipole moment. Gives the dipole moment in the length gauge.

Type

bool

Default

False

relaxed

Description

Include orbital relaxation in the dipole moment.

Type

bool

Default

False

Availability

CCSD
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