Ground state energies

Available Coupled Cluster Methods

• CCS

• PE-CCS

• CC2

• CCSD

• PE-CCSD

• RR-CCSD

• CC3

• CCSD(T)

• CCSDT

• CCSDTQ

Available Cluster Perturbation Methods

• CPS(D)

• CPSD(T)

Available Møller-Plesset Methods

• MP2

• UMP2

• MP3

• MP4SDQ

• MP4

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
solver_thresh: 1.0E-12
restart: False
@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