psi4-data 1:1.1-5 / usr / share / psi4 / samples / cepa-module / input.dat

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#! routing check on lccd, lccsd, cepa(0).



molecule hf {
H
F 1 0.917
}

molecule bh_h2p {
1 2
B     0.10369114     0.00000000     0.00000000
H    -1.13269886     0.00000000     0.00000000
H     3.00000000     0.37149000     0.00000000
H     3.00000000    -0.37149000     0.00000000
}

molecule interloper {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}

set basis cc-pvdz
set scf_type df
set guess sad
set freeze_core true
set e_convergence 8
set d_convergence 7

def labeler():
    theme = """%s %s %s %s: %s""" % (name,
                                     psi4.get_option('SCF', 'REFERENCE').lower(),
                                     psi4.get_global_option('CC_TYPE').lower(),
                                     'fc' if psi4.get_global_option('FREEZE_CORE') else 'nfc',
                                     psi4.get_global_option('QC_MODULE').lower())
    return theme

def gogo(name, mol, theme):
    retE = energy(name, molecule=mol)
    clean_variables()
    clean()

# <<<  RHF CONV  >>>

set reference rhf
set cc_type conv

# lccd occ rhf fc df+conv
scftot =   -100.019400605629
cepacorl =   -0.20794256795568
cepatot =  -100.22734317358510

set qc_module occ
name = 'lccd'
gogo(name, hf, labeler())

set qc_module fnocc
name = 'lccd'
gogo(name, hf, labeler())

# lccsd/cepa(0) fnocc rhf fc df+conv
scftot =   -100.019400605629
cepacorl =   -0.208775482279
cepatot =  -100.228176087909

set qc_module fnocc
name = 'lccsd'
gogo(name, hf, labeler())

set qc_module fnocc
name = 'cepa(0)'
gogo(name, hf, labeler())

# <<<  RHF DF  >>>

set reference rhf
set cc_type df

# lccd occ rhf fc df+df
scftot =   -100.019400605629
cepacorl =   -0.20808608446611
cepatot =  -100.22748669009535

set qc_module occ
name = 'lccd'
gogo(name, hf, labeler())

# <<<  RHF CD  >>>

set reference rhf
set cc_type cd

# lccd occ rhf fc df+cd
scftot =   -100.019400605629
cepacorl =   -0.20794466673713
cepatot =  -100.22734527236636

set qc_module occ
name = 'lccd'
gogo(name, hf, labeler())

# <<<  UHF CONV  >>>

set reference uhf
set cc_type conv

scftot =    -25.945130559147
cepacorl =   -0.08242634326720
cepatot =   -26.02755690241560

set qc_module occ
name = 'lccd'
gogo(name, bh_h2p, labeler())

# <<<  UHF DF  >>>

set reference uhf
set cc_type df

scftot =    -25.945130559147
cepacorl =   -0.08249964216817
cepatot =   -26.02763020131706

set qc_module occ
name = 'lccd'
gogo(name, bh_h2p, labeler())

# <<<  UHF CD  >>>

set reference uhf
set cc_type cd

# lccd occ uhf fc df+cd
scftot =   -25.94513055914890
cepacorl =  -0.08242454526407
cepatot =  -26.02755510441296

set qc_module occ
name = 'lccd'
gogo(name, bh_h2p, labeler())

# <<<  ROHF CONV  >>>

set reference rohf
set mp2_type conv

# <<<  ROHF DF  >>>

set reference rohf
set mp2_type df

# <<<  ROHF CD  >>>

set reference rohf
set mp2_type cd

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