我用GIMIC计算了苯的感应电流密度，gimic.inp如下：
# NEW INPUT
dryrun=off # don't actually calculate (good for tuning grids, etc.)
mpirun=off # run in parallel mode
title=""
basis="mol" # Name of MOL file with coordinates and basis sets
density="XDENS" # File with AO density and perturbed densities
spherical=off # don't touch, unless you REALLY know what you are doing
debug=1 # debug print level
diamag=on # turn on/off diamagnetic contributions
paramag=on # turn on/off paramagnetic contributions
GIAO=on # turn on/off GIAOs. Don't change unless you know why.
openshell=false
screening=on # use screening to speed up
screen_thrs=1.d-8 # Screening threshold
show_up_axis=true # mark "up" axis in .xyz files
calc=[cdens] # what to calculate, and in which order
cdens {
magnet_axis=-z #[-] i,j,k || x,y,z -> align magnet along axis
scale_vectors=1.0
jtensor="JTENSOR" # file name for the current tensors
jvector="JVECTOR" # file name for the current vectors
grid(base) { # grid type can be: base/std, bond or file (see below)
type=even # even spaced or gauss quadrature distribution on interval
origin=[-8.0, -8.0, 0.0] # origin of grid
ivec=[1.0, 0.0, 0.0] # basis vector i
jvec=[ 0.0, 1.0, 0.0] # basis vector j ( k = i x j )
lengths=[16.0, 16.0, 16.0] # lenthts of (i,j,k)
spacing=[0.2, 0.2, 0.2] # spacing of points on grid (i,j,k)
# grid_points=[50,50,0] # number of gridpoints on grid (i,j,k)
rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') in degrees
# Euler angles, x-y-z convention
}
plot { # file names for plots
vector="JVEC"
modulus="JMOD"
cube_mod="jmod"
gopenmol="jmod.plt"
#projection="JPRJ"
}
}