opi.input.blocks.block_mp2

Classes

BlockMp2

Class to model %mp2 block in ORCA

Module Contents

class opi.input.blocks.block_mp2.BlockMp2(/, **data)

Bases: opi.input.blocks.base.Block

Class to model %mp2 block in ORCA

Parameters:

data (Any)

_name: str = 'mp2'
maxcore: int | None = None
emin: float | None = None
emax: float | None = None
ri: bool | None = None
f12: bool | None = None
forcedirect: bool | None = None
printlevel: int | None = None
natorbs: bool | None = None
natorb: bool | None = None
donatorbs: bool | None = None
donatorb: bool | None = None
tnat: float | None = None
doscs: bool | None = None
pt: float | None = None
ps: float | None = None
doregmp2: bool | None = None
regmp2type: int | None = None
regmp2kappa: float | None = None
regmp2sigma: float | None = None
density: Literal['relaxed', 'unrelaxed', 'none'] | None = None
usepertcanorbs: bool | None = None
pertcan_ethresh: float | None = None
pertcan_uthresh: float | None = None
storetnmr: bool | None = None
dijconvnmr: bool | None = None
nmrstoret: bool | None = None
nmrdijconv: bool | None = None
eprstoret: bool | None = None
eprdijconv: bool | None = None
respstoret: bool | None = None
respdijconv: bool | None = None
kcopt: Literal['_aoblas', '_cosx'] | None = None
orbopt: bool | None = None
moopt: bool | None = None
calcs2: bool | None = None
maxorbiter: int | None = None
mp2shift: float | None = None
mp2solver: Literal['effectivefock', 'cpscf'] | None = None
gridx: int | None = None
usexgrid: bool | None = None
xcorrection: int | None = None
intaccx: float | None = None
kc_gridx: int | None = None
kc_usexgrid: bool | None = None
kc_xcorrection: int | None = None
kc_intaccx: float | None = None
dlpno: bool | None = None
maxlociter: int | None = None
maxpnoiter: int | None = None
tole: float | None = None
tolr: float | None = None
loctol: float | None = None
locdvdroots: int | None = None
locdvdrootsfinal: int | None = None
tcutpno: float | None = None
tscalepno_core: float | None = None
tscalepno_lshift: float | None = None
tcutpno_range: float | None = None
tcutdo: float | None = None
tcutmkn: float | None = None
fcut: float | None = None
paooverlapthresh: float | None = None
paosthresh_scale: float | None = None
paosthresh_high: float | None = None
tcutpre: float | None = None
tcutdoij: float | None = None
tcutdopre: float | None = None
scaletcutc_mo: float | None = None
tcutc: float | None = None
maxdiis_pno: int | None = None
diisstart_pno: int | None = None
damp1_pno: float | None = None
damp2_pno: float | None = None
mp2shift_pno: float | None = None
lagrconds: int | None = None
zloc_tol: float | None = None
zloc_maxiter: int | None = None
zloc_maxdiis: int | None = None
zloc_shift: float | None = None
zloc_ethresh: float | None = None
zloc_ethresh_core: float | None = None
zloc_usedavidson: bool | None = None
zloc_dvdroots: int | None = None
zloc_dvdtole: float | None = None
zloc_dvdtolr: float | None = None
zloc_dvdniter: int | None = None
zloc_dvdmaxdim: int | None = None
storedlpnodata: bool | None = None
locpopmethod: Literal['mulliken', 'loewdin'] | None = None
locmet: Literal['pipekmezey', 'pm', 'fosterboys', 'fb', 'iaoibo', 'iaoboys', 'newboys', 'ahfb'] | None = None
locvirtopt: Literal['pao', 'lmo'] | None = None
dlpnograd_opt: Literal['auto', 'ram', 'disk', 'buffered'] | None = None
zloc_solver: Literal['dir', 'jac', 'cg'] | None = None
ewin: opi.input.blocks.base.NumList | None = None
refbasename: opi.input.blocks.base.InputString | None = None
locguess: opi.input.blocks.base.InputString | None = None
classmethod init_inputstring(string)
Parameters:

string (str | InputString)

Return type:

opi.input.blocks.base.InputString

classmethod numlist_fromlist(inp)
Parameters:

inp (NumList | list[int | float])

Return type:

opi.input.blocks.base.NumList