Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 22. INTEGRAL EVALUATION, HERMIT 163
Integral: 〈χ µ |L N | χ ν 〉
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: 〈χ µ |L O | χ ν 〉
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.
∣ ∣∣x
Integral:
〈χ i µ y j z k∣ 〉
∣ χν
Property labels: CMiijjkk
where ii + jj + kk =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: Q MN 〈χ µ |rD| χ ν 〉
Property labels: D-CM1 X , D-CM1 Y , D-CM1 Z
where D 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.