For all atomic integrals, the proper expression for the integral is
given, together with the labels written on the file
AOPROPER, for
reference in later stages of a DALTON calculation (like for instance
in during the evaluation of dynamic response properties, or for
non-DALTON programs).
-
.1ELPOT
- One-electron potential energy integrals.
- Integral:
- Property label:
POTENERG
-
.AD2DAR
READ (LUCMD,*) DARFAC
- Integral:
Add two-electron Darwin integrals to the standard electron-repulsion
integrals with a perturbation factor DARFAC
.
-
.ANGLON
- Contribution to the one-electron contribution of
the magnetic moment using London orbitals
arising from the differentiation of London-orbital transformed Hamiltonian, see Ref. [115].
- Integral:
- Property labels:
XANGLON
, YANGLON
, ZANGLON
-
.ANGMOM
- Angular momentum around the molecular origin.
This can be adjusted by changing the gauge origin through the use of
the
.GAUGEO keyword.
- Integral:
- Property labels:
XANGMOM
, YANGMOM
, ZANGMOM
-
.AUXBAS
- An auxiliary basis is used. Basis sets must be identified as
orbital basis and auxiliary basis in the
MOLECULE.INP
file (line 5).
-
.CARMOM
READ (LUCMD,*) IORCAR
Cartesian multipole integrals to order
IORCAR
. Read one more
line specifying order. See also the keyword
.SPHMOM.
- Integral:
- Property labels:
CMiijjkk
where 
IORDER
, and where ii
= (i/10)*10+mod(i,10).
-
.CM-1
READ (LUCMD, '(A7)') FIELD1
First derivative of the electric dipole operator
with respect to an external magnetic field
due to differentiation of the London phase
factors, see Ref. [92]. Read one more line giving
the direction of the electric field (A7). These
include X-FIELD
, Y-FIELD
, and Z-FIELD
.
- Integral:
- Property labels:
D-CM1 X
, D-CM1 Y
, D-CM1 Z
where
is the direction of the applied electric field as specified in
the input.
-
.CM-2
READ (LUCMD, '(A7)') FIELD2
Second derivative electric dipole operator
with respect to an external magnetic field due
to differentiation of
the London phase factors, see Ref. [92]. Read one
more line giving the direction of the electric
field (A7). These
include X-FIELD
, Y-FIELD
, and Z-FIELD
.
- Integral:
- Property labels:
D-CM2 XX
, D-CM2 XY
, D-CM2 XZ
,
D-CM2 YY
, D-CM2 YZ
, D-CM2 ZZ
where
is the direction of the applied electric field as specified in
the input.
-
.DARWIN
- One-electron Darwin integrals [116].
- Integral:
- Property label:
DARWIN
-
.DCCR12
- Only required for interfaces to other
implementations of the R12 approach. Obsolete, do not use.
-
.DEROVL
- Geometrical first derivatives of overlap
integrals.
- Integral:
- Property labels:
1DOVLxyz
where
is the symmetry adapted nuclear coordinate.
-
.DERHAM
- Geometrical first derivatives of the one-electron
Hamiltonian matrix.
- Integral:
- Property labels:
1DHAMxyz
where
is the symmetry adapted nuclear coordinate.
-
.DIASUS
- Diamagnetic magnetizability integrals, as
calculated with London atomic orbitals, see
Ref. [115]. It is calculated as the sum of the three
contributions
DSUSLH
, DSUSLL
, and DSUSNL
.
- Integral:
- Property label:
XXdh/dB2
, XYdh/dB2
,
XZdh/dB2
, YYdh/dB2
, YZdh/dB2
, ZZdh/dB2
-
.DIPGRA
Calculate dipole gradient integrals, that is, the geometrical first
derivatives of the dipole length integrals.
- Integral:
- Property labels:
abcDPG d
where
is the symmetry adapted nuclear coordinate, and
the
direction (x/y/z) of the dipole moment.
-
.DIPLEN
- Dipole length integrals.
- Integral:
- Property labels:
XDIPLEN
, YDIPLEN
, ZDIPLEN
-
.DIPORG
READ (LUCMD, *) (DIPORG(I), I = 1, 3)
Specify the dipole origin to be used in the
calculation. Read one more
line containing the three Cartesian components (*). Default is (0,0,0).
-
.DIPVEL
- Dipole velocity integrals.
- Integral:
- Property label:
XDIPVEL
, YDIPVEL
, ZDIPVEL
-
.DNS-KE
- Kinetic-energy correction to the diamagnetic
contribution to nuclear shielding constants with a common gauge
origin, see Ref. [].
- Integral:
- Property label:
abcNSKEd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
d
refers to the x, y, or z component of the magnetic field. O
is the gauge origin.
-
.DPTOVL
- DPT (Direct Perturbation Theory) integrals: Small-component one-electron
overlap integrals.
- Integral:
- Property labels:
dd/dxdx
, dd/dxdy
,
dd/dxdz
, dd/dydy
, dd/dydz
, dd/dzdz
-
.DPTPOT
- DPT (Direct Perturbation Theory) integrals: Small-component one-electron
potential energy integrals.
- Integral:
- Property labels:
DERXXPVP
, DERXY+YX
,
DERXZ+ZX
, DERYY
, DERYZ+ZY
, DERZZ
-
.DPTPXP
- DPT (Direct Perturbation Theory) integrals: Small-component dipole length
integrals for Direct Perturbation Theory.
- Integral:
- Property labels:
PXPDIPOL
, PYPDIPOL
,
PZPDIPOL
.
-
.DSO
- Diamagnetic spin-orbit
integrals. These are
calculated using Gaussian quadrature as
described in
Ref. [117]. The number of quadrature point is controlled by
the keyword
.POINTS.
- Integral:
- Property labels:
DSO abcd
where ab
is the symmetry
coordinate of a given component for the symmetry-adapted nucleus K,
and cd
is in a similar fashion the symmetry coordinate for the
symmetry-adapted nucleus L.
-
.DSO-KE
- Kinetic energy correction to the diamagnetic
spin-orbit integrals. These are
calculated using Gaussian quadrature as
described in
Ref. [117]. The number of quadrature point is controlled by
the keyword
.POINTS. Please note that this integral has not been
extensively tested, and the use of this integral is at the risk of
the user.
- Integral:
- Property labels:
DSOKabcd
where ab
is the symmetry
coordinate of a given component for the symmetry-adapted nucleus K,
and cd
is in a similar fashion the symmetry coordinate for the
symmetry-adapted nucleus L.
-
.DSUSLH
- The contribution to diamagnetic
magnetizability
integrals from the differentiation of the London orbital
phase-factors, see Ref. [115].
- Integral:
- Property labels:
XXDSUSLH
, XYDSUSLH
,
XZDSUSLH
, YYDSUSLH
, YZDSUSLH
, ZZDSUSLH
-
.DSUSLL
- The contribution to the diamagnetic
magnetizability integrals from mixed differentiation on the Hamiltonian
and the London orbital phase factors, see
Ref. [115].
- Integral:
- Property labels:
XXDSUSLL
, XYDSUSLL
,
XZDSUSLL
, YYDSUSLL
, YZDSUSLL
, ZZDSUSLL
-
.DSUSNL
- The contribution to the diamagnetic
magnetizability integrals using
London orbitals but with
contributions from the differentiation of the Hamiltonian only, see
Ref. [115].
- Integral:
- Property labels:
XXDSUSNL
, XYDSUSNL
,
XZDSUSNL
, YYDSUSNL
, YZDSUSNL
, ZZDSUSNL
-
.DSUTST
- Test of the diamagnetic magnetizability
integrals with London atomic
orbitals. Mainly for debugging purposes.
-
.EFGCAR
- Cartesian electric field gradient
integrals.
- Integral:
- Property labels:
xyEFGabc
, where x
and y
are
the Cartesian directions, abc
the number of the symmetry
independent center, and c
that centers c'th symmetry-generated
atom.
-
.EFGSPH
- Spherical electric field gradient
integrals. Obtained by transforming
the Cartesian electric-field gradient integrals (see
.EFGCAR) to
spherical basis.
-
.ELGDIA
- Diamagnetic one-electron spin-orbit integrals
without London orbitals.
- Integral:
- Property labels:
D1-SO XX
, D1-SO XY
, D1-SO XZ
, D1-SO YX
, D1-SO YY
, D1-SO YZ
, D1-SO ZX
, D1-SO ZY
, D1-SO ZZ
-
.ELGDIL
- Diamagnetic one-electron spin-orbit integrals
with London orbitals.
- Integral:
- Property labels:
D1-SOLXX
, D1-SOLXY
, D1-SOLXZ
, D1-SOLYX
, D1-SOLYY
, D1-SOLYZ
, D1-SOLZX
, D1-SOLZY
, D1-SOLZZ
-
.EXPIKR
READ (LUCMD, *) (EXPKR(I), I = 1, 3)
Cosine and sine integrals.
Read one more line containing the wave numbers in the three Cartesian
directions. The center of expansion is always (0,0,0).
- Integral:
- Property labels:
COS KX/K
, COS KY/K
,
COS KZ/K
, SIN KX/K
, SIN KY/K
, SIN KZ/K
.
-
.FC
- Fermi-contact integrals, see
Ref. [61].
- Integral:
- Property labels:
FC NAMab
, where NAM
is the three
first letters in the name of this atom, as given in the
MOLECULE.INP
file, and ab
is the number of the
symmetry-adapted nucleus.
-
.FC-KE
- Kinetic energy correction to
Fermi-contact integrals, see Ref. [].
- Integral:
- Property labels:
FCKEnacd
, where na
is the two
first letters in the name of this atom, as given in the
MOLECULE.INP
file, and cd
is the number of the
symmetry-adapted nucleus.
-
.FINDPT
READ (LUCMD, *) DPTFAC
A direct relativistic perturbation is added to the
Hamiltonian and metric with the perturbation parameter DPTFAC, where
the actually applied perturbation is DPTFAC*
.
-
.GAUGEO
READ (LUCMD, *) (GAGORG(I), I = 1, 3)
Specify the gauge origin to be used in the
calculation. Read one more line containing the three Cartesian
components (*). Default is (0,0,0).
-
.HBDO
- Symmetric combination of half-differentiated
overap matrix with respect to an external magnetic field
perturbation when London orbitals are used.
- Integral:
- Property labels:
HBDO X
, HBDO Y
, HBDO Z
.
-
.HDO
- Symmetrized, half-differentiated
overlap integrals with respect to geometric
distortions, see
Ref. [118]. Differentiation on the ket-vector.
- Integral:
- Property label:
HDO abc
, where abc
is the number
of the symmetry-adapted coordinate being differentiated.
-
.HDOBR
- Geometric half-differentiated overlap
matrix
differentiated once more on the ket-vector with respect to an external
magnetic field, see Ref. [78].
- Integral:
- Property labels:
abcHBD d
, where abc
is the
symmetry coordinate of the nuclear coordinate being differentiations,
and d
is the coordinate of the external magnetic field.
-
.HDOBRT
- Test the calculation of the
.HDOBR
integral. Mainly for debugging purposes.
-
.INPTES
- Test the correctness of the
**INTEGRALS-input. Mainly
for debugging purposes, but also a good option to check if the MOLECULE input
has been typed in correctly.
-
.KINENE
- Kinetic energy integrals. Note however, that the kinetic energy integrals used in the
wave function optimization is generated in the
*ONEINT section.
- Integral:
- Property label:
KINENERG
.
-
.LONMOM
- Contribution to the London magnetic
moment from
the differentiation with respect to magnetic field on the London
orbital phase factors, see Ref. [115].
- Integral:
- Property labels:
XLONMOM
, YLONMOM
, ZLONMOM
.
-
.MAGMOM
- One-electron contribution to the magnetic
moment
around the nuclei to which the
atomic orbitals are attached. This is the London atomic
orbital
magnetic moment as defined in Eq. (35) of
Ref. [56]. The integral is calculated as the sum of
.LONMOM and
.ANGLON.
- Integral:
- Property label:
dh/dBX
, dh/dBY
, dh/dBZ
.
-
.MASSVE
- Mass-velocity integrals.
- Integral:
- Property label:
MASSVELO
.
-
.MGMO2T
- Test of two-electron integral contribution to
magnetic moment.
-
.MGMOMT
- Test the calculation of the
.MAGMOM
integrals.
-
.MGMTHR
READ (LUCMD, *) PRTHRS
Set the threshold for which two-electron integrals should be tested
with the keyword
.MGMO2T. Default is 10
.
-
.MNF-SO
- Calculates the atomic mean-field spin-orbit
integrals as described in Ref. [103]. As the
calculation of these
integrals require a proper description of the atomic states, reliable
results can only be expected for generally contracted basis sets such
as the ANO sets, and in some cases also the correlation-consistent
basis sets ((aug-)cc-p(C)VXZ)).
-
.NELFLD
- Nuclear electric field integrals.
- Integral:
where
is the nucleus of interest.
- Property labels:
NEF abc
, where abc
is the number
of the symmetry-adapted nuclear coordinate.
-
.NO HAM
- Do not calculate ordinary one- and two-electron
Hamiltonian integrals.
-
.NO2SO
- Do not calculate two-electron contribution to
spin-orbit integrals.
-
.NOPICH
- Do not add direct perturbation theory correction
to Hamiltonian integral, see keyword
.FINDPT.
-
.NOSUP
- Do not calculate the supermatrix
integral file.
This may be required in order to reduce the amount of disc space used
in the calculation (to approximately one-third before entering the
evaluation of molecular properties).
Note however, that this will increase the time used for the evaluation
of the wave function
significantly in ordinary Hartree-Fock runs. It is default for direct and
parallel calculations.
-
.NOTV12
- Obsolete keyword, do not use.
-
.NOTWO
- Only calculate the one-electron part of the
Hamiltonian integrals. It is default for direct and parallel calculations.
-
.NPOTST
- Test of the nuclear potential integrals
calculated with the keyword
.NUCPOT. Mainly for debugging
purposes.
-
.NSLTST
- Test of the integrals calculated with the
keyword
.NSTLON. Mainly for debugging purposes.
-
.NSNLTS
- Test of the integrals calculated with the
keyword
.NSTNOL. Mainly for debugging purposes.
-
.NST
- Calculate the one-electron contribution to the
diamagnetic nuclear shielding
tensor integrals using London atomic
orbitals, see Ref. [115]. It is
calculated as the sum of
NSTLON
and NSTNOL
.
- Integral:
where
is the nucleus of interest.
- Property label:
abcNST d
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
d
refers to the x, y, or z component of the magnetic field.
-
.NSTCGO
- Calculate the diamagnetic nuclear shielding
tensor integrals without using London atomic orbitals. Note that the gauge origin is controlled by the keyword
.GAUGEO.
- Integral:
where
is the nucleus of interest.
- Property label:
abcNSCOd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
d
refers to the x, y, or z component of the magnetic field. O
is the gauge origin.
-
.NSTLON
- Calculate the contribution to the London orbital nuclear
shielding tensor from the differentiation of the London orbital
phase-factors, see Ref. [115].
- Integral:
where
is the nucleus of interest.
- Property labels:
abcNSLOd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
d
refers to the x, y, or z component of the magnetic field.
-
.NSTNOL
- Calculate the contribution to the nuclear
shielding tensor when using London atomic orbitals from the
differentiation of the Hamiltonian alone, see Ref. [115].
- Integral:
where
is the nucleus of interest.
- Property label:
abcNSNLd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
d
refers to the x, y, or z component of the magnetic field.
-
.NSTTST
- Test the calculation of the one-electron
diamagnetic nuclear shielding
tensor using London atomic orbitals.
-
.NUCMOD
READ (LUCMD, *) INUC
Choose nuclear model. A 1 corresponds to a point nucleus (which is the
default), and 2 corresponds to a Gaussian distribution model.
-
.NUCPOT
- Calculate the nuclear potential energy.
Currently this keyword can only be used in calculations not employing
symmetry.
- Integral:
where
is the nucleus of interest.
- Property labels:
POT.E ab
, where ab
are the two
first letters in the name of this nucleus. Thus note that in order
to distinguish between integrals, the first two letters in an
atom's name must be unique.
-
.OCTGRA
- Calculate octupole gradient integrals, that is, the geometrical first
derivatives of the third moment integrals (
.THIRDM).
- Integral:
- Property labels:
abODGcde
where ab
is the symmetry adapted nuclear coordinate, and cde
the
component (x/y/z) of the third moment tensor. Currently, this integral
does not work with symmetry.
-
.OZ-KE
- Calculates the kinetic energy correction to the
orbital Zeeman operator, see Ref. [].
- Integral:
- Property labels:
XOZKE
, YOZKE
, ZOZKE
.
-
.PHASEO
READ (LUCMD, *) (ORIGIN(I), I = 1, 3)
Set the origin appearing in the London atomic orbital phase-factors.
Read one more line containing the Cartesian components of this origin (*).
Default is (0,0,0).
-
.POINTS
READ (LUCMD,*) NPQUAD
Read the number of quadrature points to be
used in the evaluation of
the diamagnetic spin-orbit integrals, as
requested by the keyword
.DSO. Read one more line containing the number of quadrature
points. Default is 40.
-
.PRINT
READ (LUCMD,*) IPRDEF
Set default print level during the integral evaluation. Read one more line
containing print level. Default is the value of IPRDEF
from the general input module for DALTON.
-
.PROPRI
- Print all one-electron property integrals requested.
-
.PSO
- Paramagnetic spin-orbit integrals, see
Ref. [61].
- Integral:
where
is the nucleus of interest.
- Property label:
PSO abc
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate.
-
.PSO-KE
- Kinetic energy correction to the paramagnetic
spin-orbit integrals, see
Ref. [].
- Integral:
where
is the nucleus of interest.
- Property label:
PSOKEabc
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate.
-
.PSO-OZ
- Orbital-Zeeman correction to the paramagnetic
spin-orbit integrals, see
Ref. [].
- Integral:
where
is the nucleus of interest.
- Property label:
abcPSOZd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
is
the direction (x/y/z) of the external magnetic field (corresponding to
the component of the orbital Zeeman operator).
-
.PVP
- Calculate the
integrals that appear in the
Douglas-Kroll-Heß transformation [119].
- Integral:
- Property labels:
pVpINTEG
.
-
.PVIOLA
- Parity-violating electroweak interaction.
- Integral:
- Property labels:
PVIOLA X
, PVIOLA Y
, PVIOLA Z
.
-
.QDBINT
READ (LUCMD,'(A7)') FIELD3
London orbital corrections arising from the second-moment of charge
operator in finite-perturbation calculations involving an external
electric field gradient. Possible values for the perturbation (FIELD3)
may be XX/XY/XZ/YY/YZ/ZZ-FGRD.
- Integral:
- Property labels:
ab-QDB X
, ab-QDB Y
,
ab-QDB Z
, where
is the component of the electric field
gradient operator read in the variable FIELD3.
-
.QDBTST
- Test of the
.QDBINT integrals, mainly for
debugging purposes.
-
.QUADRU
- Quadrupole moment integrals. For traceless quadrupole moment integrals as
defined by Buckingham [43], see the keyword
.THETA.
- Integral:
- Property label:
XXQUADRU
, XYQUADRU
,
XZQUADRU
, YYQUADRU
, YZQUADRU
, ZZQUADRU
-
.QUAGRA
Calculate quadrupole gradient integrals, that is, the geometrical first
derivatives of the second moment integrals
(i.e.
.SECMOM, note: it is NOT the gradient of the
.QUADRU integrals).
- Integral:
- Property labels:
abcQDGde
where abc
is the symmetry adapted nuclear coordinate, and de
the
component (xx/xy/xz/yy/yz/zz) of the second moment tensor. Currently
symmetry can not be used with these integrals.
-
.QUASUM
- Calculate all atomic integrals as square
matrices, irrespective of their inherent Hermiticity or
anti-Hermiticity.
-
.RANGMO
- Calculate the diamagnetic magnetizability integrals using the CTOCD-DZ method,
see Ref. [58,59].
The gauge origin is, as default, in the center of mass.
- Integral:
- Property label:
XXRANG
, XYRANG
,
XZRANG
, YXRANG
, YYRANG
, YZRANG
,
ZXRANG
, ZYRANG
, ZZRANG
-
.R12
- Perform integral evaluation as required by the R12 method.
One-electron integrals for the R12 method (Cartesian multipole integrals up to order 2)
are precomputed and stored on the file AOPROPER. Two-electron integrals are
computed in direct mode.
-
.R12EXP
READ (LUCMD,*) GAMMAC
Same as
.R12 but with Gaussian-damped linear
terms of
the form
. The value of
is read from the input line.
-
.R12INT
- Calculation of two-electron integrals over r12.
-
.ROTSTR
- Rotational strength integrals in the mixed
representation [120].
- Integral:
- Property labels :
XXROTSTR
, XYROTSTR
, XZROTSTR
, YYROTSTR
, YZROTSTR
, ZZROTSTR
.
-
.RPSO
- Calculate the diamagnetic nuclear shielding tensor
integrals using the CTOCD-DZ method,
see Ref. [58,59,60].
The gauge origin is, as default, at the center of mass.
Setting the gauge origin somewhere else will give wrong results in calculations using symmetry.
- Integral:
where
is the nucleus of interest.
- Property label:
abcRPSOd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate and d
refers to the
x, y, z component of the magnetic field
-
.S1MAG
- Calculate the first derivative overlap
matrix with respect to an
external magnetic field by differentiation
of the London phase factors, see Ref. [115].
- Integral:
- Property labels:
dS/dBX
, dS/dBY
,
dS/dBZ
-
.S1MAGL
- Calculate the first magnetic half-differentiated overlap
matrix with respect to an
external magnetic field as needed with the
natural connection, see
Ref. [57]. Differentiated
on the bra-vector.
- Integral:
- Property label:
-
.S1MAGR
- Calculate the first magnetic half-differentiated overlap
matrix with respect to an external magnetic field as needed with the
natural connection, see Ref. [57]. Differentiated on
the ket-vector.
- Integral:
- Property labels:
-
.S1MAGT
- Test the integrals calculated with the keyword
.S1MAG. Mainly for debugging purposes.
-
.S1MLT
- Test the integrals calculated with the keyword
.S1MAGL. Mainly for debugging purposes.
-
.S1MRT
- Test the integrals calculated with the keyword
.S1MAGR. Mainly for debugging purposes.
-
.S2MAG
- Calculate the second derivative of the overlap
matrix with respect to an external magnetic field by differentiation
of the London phase factors, see Ref. [115].
- Integral:
- Property labels:
dS/dB2XX
, dS/dB2XY
,
dS/dB2XZ
, dS/dB2YY
, dS/dB2YZ
, dS/dB2ZZ
-
.S2MAGT
- Test the integrals calculated with the keyword
.S2MAG. Mainly for debugging purposes.
-
.SD
- Spin-dipole integrals, see
Ref. [61].
- Integral:
- Property label:
SD abc d
, where abc
is the number
of the first symmetry-adapted coordinate (corresponding to
symmetry-adapted nuclear magnetic moments) and d
is the x, y,
or z component of the magnetic moment with respect to spin coordinates.
-
.SD+FC
- Calculate the sum of the spin-dipole and
Fermi-contact integrals.
- Integral:
- Property label:
SDCabc d
, where abc
is the number
of the first symmetry-adapted coordinate (corresponding to
symmetry-adapted nuclear magnetic moments) and d
is the x, y,
or z component of the magnetic moment with respect to spin coordinates.
-
.SD-KE
- Kinetic energy correction to spin-dipole
integrals, see Ref. [].
- Integral:
- Property label:
SDKEab c
, where ab
is the number
of the first symmetry-adapted coordinate (corresponding to
symmetry-adapted nuclear magnetic moments) and c
is the x, y,
or z component of the magnetic moment with respect to spin coordinates.
-
.SECMOM
- Second-moment integrals.
- Integral:
- Property labels:
XXSECMOM
, XYSECMOM
,
XZSECMOM
, YYSECMOM
, YZSECMOM
, ZZSECMOM
-
.SELECT
READ (LUCMD, *) NPATOM
READ (LUCMD, *) (IPATOM(I), I = 1, NPATOM
Select which atoms for which a given atomic integral is to be
calculated. This applies mainly to property integrals for which
there exist a set of integrals for each nucleus. Read one more line
containing the number of atoms selected, and then another line
containing the numbers of the atoms selected. Most useful when
calculating diamagnetic spin-orbit
integrals, as this is a rather time-consuming calculation. The
numbering is of symmetry-independent nuclei.
-
.SOFIEL
- External magnetic-field dependence of the spin-orbit
operator integrals [121].
- Integral:
- Property labels:
SOMF XX
, SOMF XY
, SOMF XZ
,
SOMF YX
, SOMF YY
, SOMF YZ
, SOMF ZX
,
SOMF ZY
, SOMF ZZ
.
-
.SOMAGM
- Nuclear magnetic moment dependence of the spin-orbit
operator integrals [122].
- Integral:
- Property label:
abcSOMMd
, where abc
is the number
of the symmetry-adapted nuclear magnetic moment coordinate, and
d
refers to the x, y, or z component of the spin-orbit operator.
-
.SORT I
- Requests that the
two-electron integrals should be
sorted for later use in SIRIUS. See also keywords
.PRESORT in the
**DALTON and
*TRANSFORMATION input sections.
-
.SOTEST
- Test the calculation of spin-orbit integrals as
requested by the keyword
.SPIN-O.
-
.SPHMOM
READ (LUCMD,*) IORSPH
Spherical multipole integrals to order
IORSPH
. Read one more
line specifying order. See also the keyword
.CARMOM.
where 
IORDER
, and where ii
= (i/10)*10+mod(i,10).
-
.SPIN-O
- Spatial spin-orbit
integrals, see Ref. [123]. Both the one- and the
two-electron integrals are calculated, the latter is stored on the file
AO2SOINT
.
- One-electron Integral:
where
is the charge of nucleus
and the summation runs over
all nuclei of the molecule.
- Property labels:
X1SPNORB
, Y1SPNORB
, Z1SPNORB
- Two-electron Integral:
- Property labels:
X2SPNORB
, Y2SPNORB
, Z2SPNORB
-
.SQHDOR
- Square, non-symmetrized half-differentiated
overlap integrals with respect to geometric distortions, see
Ref. [118]. Differentiation on the ket-vector.
- Integral:
- Property label:
SQHDRabc
, where abc
is the number
of the symmetry-adapted coordinate being differentiated.
-
.SUPONL
- Only calculate the supermatrix. Requires the
presence of the two-electron integral file.
-
.SUSCGO
- Diamagnetic magnetizability integrals calculated
without the use of London atomic orbitals. The choice of gauge
origin
can be controlled by the keyword
.GAUGEO.
- Integral:
- Property labels:
XXSUSCGO
, XYSUSCGO
,
XZSUSCGO
, YYSUSCGO
, YZSUSCGO
, ZZSUSCGO
-
.THETA
- Traceless quadrupole moment integrals as defined by Buckingham [43].
- Integral:
- Property labels:
XXTHETA
, XYTHETA
,
XZTHETA
, YYTHETA
, YZTHETA
, ZZTHETA
-
.THIRDM
- Third-moment integrals.
- Integral:
- Property labels:
XXX 3MOM
, XXY 3MOM
, XXZ 3MOM
,
XYY 3MOM
, XYZ 3MOM
, XZZ 3MOM
, YYY 3MOM
,
YYZ 3MOM
, YYZ 3MOM
, ZZZ 3MOM
.
-
.U12INT
- Calculation of two-electron integrals over
.
-
.U21INT
- Calculation of two-electron integrals over
.
-
.WEINBG
READ (LUCMD,*) BGWEIN
Read in the square of the sin of the Weinberg angle appearing in the
definition of parity-violating integrals, see
.PVIOLA. The
Weinberg angle factor will if this keyword is used be set to
[1-4*BGWEIN]
.
-
.XDDXR3
- Direct perturbation theory paramagnetic
spin-orbit like integrals.
- Integral:
- Property labels:
ALF abcd
, where
is ????.