Keyword Reference
The default values are given as an example below for each keyword of the %cc block.
Keyword descpriptions for %cc block
cc_convergence: Float
Controls the desired convergence criteria for CCSD correlation energy.
cc_convergence 1.0e-10
adc_convergence: Float
adc_convergence 1.0e-6
eom_convergence: Float
eom_convergence 1.0e-6
lambda_convergence: Float
lambda_convergence 1.0e-6
resp_convergence: Float
resp_convergence 1.0e-10
ucc_convergence: Float
ucc_convergence 1.0e-7
NRoots: Integer
NRoots 2
koopmans: Logical
koopmans True
Opt: Logical
Opt False
CCSD2 Logical
CCSD2 False
cc_restart Integer
cc_restart 0
real_ints Logical
real_ints flase
CD_Threshold Float
CD_Threshold 1e-5
scf_guess_read Logical
scf_guess_read False
remove_linear_dependency Logical
remove_linear_dependency False
DoCore Logical
DoCore False
DoCVS Logical
DoCVS False
DoR3CVS Logical
DoR3CVS False
DoR3OPT Logical
DoR3OPT True
Debug Logical
Debug False
DF Logical
DF False
CVSMIN Integer
CVSMIN 0
CVSMAX: Integer
CVSMAX 0
CoreHole Integer
CoreHole 0
initial_eta Float
initial_eta 0.0
ita_step Float
ita_step 0.001
max_ita_iter Integer
max_ita_iter 100
Dolambda Logical
Dolambda False
qed Logical
qed False
Dopertrip Logical
Dopertrip False
lambda_restart Integer
lambda_restart 0
printlevel Integer
printlevel 0
maxcore Integer
maxcore 0
ML Logical
ML False
pct_occ_ex Float
pct_occ_ex 0.0
incore Integer
incore 5
DoADC2 Logical
DoADC2 False
reldipole Logical
reldipole False
DumpEOM Logical
DumpEOM False
DoNataux Logical
DoNataux False
Natauxpct_ex Integer
Natauxpct_ex 100
Natauxthresh Integer
Natauxthresh 0
Natauxthresh_ex Integer
Natauxthresh_ex 100
Natauxthresh_bottleneck Float
Natauxthresh_bottleneck 1e-1
Natauxthresh_ex_bottleneck Float
Natauxthresh_ex_bottleneck 1e-1
nfr_h Integer
nfr_h 3
nfr_p Integer
nfr_p 3
fc Logical
fc False
fc_no Integer
fc_no -1
noact Integer
noact 1
nvact Integer
nvact 1
DoACTCC Logical
DoACTCC False
Gaunt Logical
Gaunt False
Breit Logical
Breit False
ssss Logical
ssss True
custom_basis Integer
custom_basis None
light_speed Integer
light_speed None
DoLoc Logical
DoLoc False
DIIS Logical
DIIS True
NumProc Integer
NumProc 1
TCutPair Float
TCutPair 1e-5
TCutPNO Float
TCutPNO 1e-6
int_restart Integer
int_restart 0
cis_restart Integer
cis_restart 0
imds_restart Integer
imds_restart []
ext_e Integer
ext_e None
pyberny_flag Integer
pyberny_flag 0
rootno Logical
rootno False
max_space Integer
max_space 100
max_cycle Integer
max_cycle 100
x2c Logical
x2c False
relcc Logical
relcc False
ccsdnat Logical
ccsdnat False
actspace_overide Logical
actspace_overide False
act_cvir Integer
act_cvir None
povo_can Integer
povo_can None
splitfno Logical
splitfno False
runmrcc Logical
runmrcc False
symmetry Logical
symmetry False
symmetry_subgroup
symmetry_subgroup c1
correction Logical
correction False
splitorders Integer
splitorders 1,2,3
mpi Logical
mpi False
scf_guess_read Logical
scf_guess_read False
pic_change Logical
pic_change
remove_linear_dependency Logical
remove_linear_dependency False
povo
povo None
povo_ex
povo_ex None
omega Integer
omega 0
pytranf Logical
pytranf False
dirac_complex Logical
dirac_complex False
plotnat Logical
plotnat False
plotnat_no
plotnat_no []
plotnto Logical
plotnto False
plotnto_no
plotnto_no []
Triplet Logical
Triplet False
DysonOrbPlot Logical
DysonOrbPlot False
exdm Logical
exdm True
tdm Logical
tdm True
z_axis Logical
z_axis False
x_axis Logical
x_axis False
ucc_prop Logical
ucc_prop False
fort Logical
fort True
CD Logical
CD False
ccpert_lambda Logical
ccpert_lambda True
T3 Logical
T3 False
bulksize Integer
bulksize 10
dtype Integer
dtype None
Pembed Logical
Pembed False
shift_e ``Integer ``
shift_e 0
CD_Threshold Float
CD_Threshold 1e-5
active_atoms
active_atoms
cpy Logical
cpy False
cav_frequency Integer
cav_frequency 0
cav_lambda_x Integer
cav_lambda_x None
cav_lambda_y Integer
cav_lambda_y None
cav_lambda_z Integer
cav_lambda_z None
x2c_type
x2c_type x2camf
By default, the x2c_type is x2camf. For model potential, the keyword is x2c_type x2cmp. The spin-free x2c1e and spin-orbit x2c1e can be requested via x2c_type sf1e and x2c_type 1e.