The package provides a program (INTJXL) to integrate the current density tensor and many other related density functions. A list of the available integrals and options can be obtained using the command
prompt> INTJXL -h ******************************************* * I N T J X L * * Becke multicenter numerical integration * ******************************************* Version: mmm dd, yyy - hh:mm usage: INTJXL [para-opz] Optional pameters - to change defaults type: -i rho integrate electron and spin densities -i NMR for magnetizability and nuclear magnetic shieldings -i alpha for electric dipole polarizability (EDP) tensor, all formalisms -i rR for EDP tensor in lenght formalism -i pR for EDP tensor in mixed lenght-velocity formalism -i rP for EDP tensor in mixed velocity-length formalism -i pP for EDP tensor in velocity formalism -leb #ord Lebedev order (11,17,23,35,59,131) for spherical quadrature -chb #num points for radial Gauss-Chebyshev II-kind quadrature -bck none||Bragg-Slater||BCP atomic size adjustment -m CO|DZ1|DZ2|PZ1|PZ2|GRRO|GPRO|CSGT|... (def CSGT) -g #GX #GY #GZ gauge origin for CO in a.u. (def 0,0,0) -j TOT | ROT/PARA | TRA/DIA -A [#a] set GRRO/GPRO parameter, if #a=0 then CTOCD-DZ1 -q +-N O1 O2 ... ON: +add,-del MOs from the sum -qf FILE, reads +-N O1 O2 ...ON from FILE -o magnetizability density origin -s SPG, symmetry point group in Schoenflies notation -p ABG one of the 6 possible pemutations xyz,yxz...zyx -v =0 print only totals; =1 nuclear contributions -vjr verbose printing loading data -DM using density matrices (default MOs) -h this help
To perform a GRRO/GPRO nuclear magnetic shielding calculation, one can use the command:
> INTJXL -i NMR -m GRRO [ -A [NUMERIC_VALUE] ]
or
> INTJXL -i NMR -m GPRO [ -A [NUMERIC_VALUE] ]
where:
make INTJXL calculating nuclear magnetic shielding tensors for all nuclei in the molecule, integrating all the various nuclear magnetic shielding density functions on the fly;
make INTJXL using the GRRO method;
make INTJXL using the GPRO method;
is optional and serves to change the alpha/beta parameter; by default, i.e., without -A option, INTJXL tries to detect the chemical environment (CE) of each atom in the molecule; if it succeeds then it sets alpha/beta parameter of each atom taking a value from a data set for H,O,C,N, and S; else it sets alpha/beta to an average value; if -A option is present without a NUMERIC_VALUE then CE detection is turned off and alpha/beta is set to an average value; for an atom other than H,O,C, N, or S alpha/beta parameter is set to zero, which corresponds to use the CTOCD method DZ1; if -A NUMERIC_VALUE is given then alpha/beta parameter is set to that value for all kind of atoms in the molecule, i.e., one for all, in that case NUMERIC_VALUE is preferable to be negative.