A3: ODCPROG

Author: Antonio Rizzo (Istituto di Chimica Quantistica ed Energetica Molecolare, Pisa, Italy), and Sonia Coriani (University of Trieste, Italy)

Purpose: Analyze the magnetizability and nuclear shielding polarizabilities from a set of finite-field magnetizability and nuclear shielding calculations.

Commandline: odcprog

Requires the existence of a readmg.dat file, and $n$ DALTON.CM files, where $n$ is the number of finite field output files.

readmg.dat:

TITLE (1 line)
N ZPRT IPG ISSYM NIST NLAST NSTEP
FILE1
FILE2
... 
FILEN

where

N

Number of output DALTON.CM files for the FF calculations

ZPRT

Sets the print level (T for maximum print level, F otherwise)

IPG

Point group (1=Td, 2=Civ, 3=D2h, 4=C2v, 5=C3v, 6=Dih)

ISSYM

Site symmetry of the atom for which the shielding polarizabilities are required

NIST

First atom of which shielding polarizabilities must be computed (of those in the DALTON.CM files)

NLAST

Last atom of which shielding polarizabilities must be computed (of those in the DALTON.CM files)

NSTEP

Step to go from nist to nlast in the do-loop for shielding polarizabilities

FILEn

$n$th DALTON.CM file (current name and location)

Comments: Only 6 point groups are presently implemented, of which C3v only for shielding-polarizabilities and Dih only for hyperpolarizabilities

When issym.ne.ipg and both hypermagnetizabilities and shielding polarizabilities are required, the number of field set-ups should be equal to the one for shieldings

Different field set-ups are needed according to molecular and/or nuclear site symmetries See for reference Raynes and Ratcliffe [194]. Linear molecules along the Z axis, planar molecules on XZ plane. In general, follow standard point symmetry arrangements

T$_d$

Eg. CH$_4$ - No symmetry - 3 calculations

Need     0  0  0
Need     0  0  z
Need     x  0  z

C$_{\infty v}$

Eg. CO - No symmetry - 5 calculations

Need     0  0  0
Need     x  0  0
Need     0  0  z
Need     0  0 -z
Need     x  0  z

D$_{2h}$

Eg. C$_2$H$_4$ - No symmetry - 7 calculations

Need     0  0  0
Need     0  0  z
Need     x  0  0
Need     0  y  0
Need     x  y  0
Need     x  0  z
Need     0  y  z

C$_{2v}$

Eg. H$_2$O - No symmetry - 8 calculations

Need     0  0  0
Need     0  0  z
Need     0  0 -z
Need     x  0  0
Need     0  y  0
Need     x  y  0
Need     x  0  z
Need     0  y  z

C$_{3v}$

Eq. Shielding H1 in CH$_4$

Need     0  0  0
Need     0  0  z
Need     0  0 -z
Need     x  0  0
Need    -x  0  0
Need     x  0  z

D$_{\infty h}$

Eg. N$_2$ - 4 calculations

Need     0  0  0
Need     0  0  z
Need     x  0  0
Need     x  0  z