CCL:G: Cannot generate a .cub file with G03

[殷健 <janeyin600_-_gmail.com>]

Yes, it works very well! I replaced "density=scf" with "spin=QCI", then I obtained the spin distribution right away. Thank you very much, Cheri!

2011/2/1 Cheri McFerrin cmcfer1^-^tigers.lsu.edu <owner-chemistry ~ ccl.net>

hi jane:

here is what i would do.  run a single point energy using qcisd(full)/6-31g*.

afterwards, run this command in order to convert your .chk file to a .fchk file

formchk file.chk file.fchk

next, run this command to generate a .cube file

cubegen 0 density=scf file.fchk 0 h

more, on formchk and cubegen and be found at gaussian.com>>keywords>>gaussian09utilities

the cubegen and formchk utilities will be the same for G03.

hope this helps!!

cheri

2011/2/1 殷健 janeyin600|*|gmail.com <owner-chemistry**ccl.net>

Hello there,

 

I am trying to generate a cube file with Gaussian03. However, every time it stops at a certain place. My command line is :

# QCISD(full)/6-31G* density=current cube=(spin,coarse)

with everything else and ***.cub in the end.

And this is the ending of my output:

Evaluate density.

Using the spin density.

Map the density over a grid of points, CutOff= 1.00D-06

Writing cube to file ***.cub.

IGUnit= -31 Origin= -6.040794 -5.152992 -3.695616

N1= 72 XYZInc= 0.176392 0.000000 0.000000

N2= 61 XYZInc= 0.000000 0.176392 0.000000

N3= 42 XYZInc= 0.000000 0.000000 0.176392

I am pretty sure that it's not due to time running out and it just comes to a abrupt stop. I just wonder if anyone has the similar experience on this and a solution at hand. Thank you very much!

Jane