Module for C6, C8, C10 coefficients and more*C6

.C6ATM, .C8ATM, .C10ATM .C6ATM, .C8ATM, .C10ATM do the same as .C6SPH etc. for atoms. Only $M_L=0$ is calculated and written to file (all $M_L$ values give same multipole moment for atoms).

.C6LMO, .C8LMO, .C10LMO .C6LMO, .C8LMO, .C10LMO is .C6SPH etc. for linear molecules. Only multipole moments with zero or positive $M_L$ are calculated and written to file.

.C6SPH, .C8SPH, .C10SPH Specification of one of .C6SPH, .C8SPH, .C10SPH calculates and writes to a formatted interface file (RESPONSE.C8) the spherical multipole moments in the specified/default grid points needed for C6, C8, and C10 coefficients, respectively ($L=1$, $L=1,2,3$, or $L=1,2,3,4,5$; all for $M_L = -L,\ldots,0,\ldots,L$).

.DIPLEN Sets $A$ and $B$ to dipole operators.

.DIPLNX/Y/Z Sets $A$ and $B$ to the X, Y, or Z component of the dipole length operators, respectively.

.DIPMAG Sets $A$ and $B$ to angular momentum operators.

.DIPMGX/Y/Z Sets $A$ and $B$ to the X, Y, or Z component of the angular momentum operators.

.DIPVEL Sets $A$ and $B$ to the dipole velocity operators.

.DIPVLX/Y/Z Sets $A$ and $B$ to the X, Y, or Z component of the dipole velocity operator, respectively.

.FREQUE
READ *, NCFREQ
READ *, CFREQ(1:NCFREQ)
Response equations are evaluated at given frequencies. Two lines following this option must contain 1) The number of frequencies, 2) Frequencies in atomic units.

.GSLEGN Use a Gauss-Legendre grid for calculating imaginary polarizabilities.

.MAX IT
READ (LUCMD,*) MAXITC
Maximum number of iterations for solving a linear response equation. Default is 60.

.MAXITO
READ (LUCMD,*) MAXITO
Maximum number of iterations in the optimal orbital algorithm [22]. Default is 5.

.MAXMOM
READ (LUCMD,*) MAXMOM
The maximum order of the Cauchy moments calculated. The default order is 6.

.GRID
READ (LUCMD,*) NGRID
Read in the number of grid points to use in the numerical integration of the Cauchy moments. Default is 10.

.QUADMOM Sets $A$ and $B$ to the quadrupole operators.

.QUADXX/XY/XZ/YY/YZ/ZZ Sets $A$ and $B$ to the XX, XY, XZ, YY, YZ, or ZZ component of the quadrupole operator, respectively.

.PRINT
READ (LUCMD,*),IPRC6
The line following gives the print level for the calculation of Cauchy moments.

.PROPRT
READ '(A)', LABEL
Sets $A$ and $B$ to a given operator with label; LABEL. (The calculation of the operator must be specified to the integral module, see section 22.) This keyword may be repeated for different properties.

.THCC6
READ *, THCC6
Relative convergence threshold for all requested linear response functions. Default is 1.0D-3; note that this number should be at least 10 times bigger than the final gradient norm in the SCF/MCSCF wave function optimization.<

Comments:

You must tell the integral module to calculate the necessary one-electron integrals. For .C8SPH, .C8ATM, or .C8LMO you will need

**INTEGRALS
.SPHMOM
   3

which calculate spherical moments for $L = 0, \ldots, 3$. For the .C6xxx and the .C10xxx options you will need $L = 0, 1$ and $L = 0, \ldots, 5$, respectively.