electron density
I have the following input for calculating an electron density:
%chk=tap_hf_opt.chk
#P RB3LYP 6-31+G(d) Geom=Checkpoint Cube(40,Density) Guess=Read
Density=Current
methyl-TAP el.density calculation using optimized (hf 6-31g*) structure
0 1
tap_dens.dat
In the output the last lines are the following:
Writing cube to file tap_dens.dat.
IGUnit= -31 Origin= -5.883096 -5.330546 -3.455221
N1= 49 XYZInc= .242543 .000000 .000000
N2= 44 XYZInc= .000000 .242543 .000000
N3= 29 XYZInc= .000000 .000000 .242543
fmt: end of file
apparent state: unit 5 named
/home/vcojoca/base_an/dens_ep/2AP/el_density/g94-11222.inp
last format: (A1)
lately reading sequential formatted external IO
It does not write the cube file.
Has anyone experienced this...could anyone suggest what might be
wrong?
I am using a preiviously optimized structure at HF/6-31G* theory level.
Thanks a lot in advace.
Thganks a lot also for the people who helped me with other problems
that
I have experienced trying to get a glimp of Gaussian.
vlad
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru |-at-| mpi-bpc.mpg.de