From owner-chemistry@ccl.net Tue Feb 1 16:35:00 2011 From: "Cheri McFerrin cmcfer1^-^tigers.lsu.edu" To: CCL Subject: CCL:G: Cannot generate a .cub file with G03 Message-Id: <-43826-110201142915-17930-WFClny3615vpaWI5NX71kg+/-server.ccl.net> X-Original-From: Cheri McFerrin Content-Type: multipart/alternative; boundary=0016e644c58c1d62f7049b3d8b4e Date: Tue, 1 Feb 2011 13:28:56 -0600 MIME-Version: 1.0 Sent to CCL by: Cheri McFerrin [cmcfer1:_:tigers.lsu.edu] --0016e644c58c1d62f7049b3d8b4e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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=3Dscf 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 =E6=AE=B7=E5=81=A5 janeyin600|*|gmail.com > 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=3Dcurrent cube=3D(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=3D 1.00D-06 > > Writing cube to file ***.cub. > > IGUnit=3D -31 Origin=3D -6.040794 -5.152992 -3.695616 > > N1=3D 72 XYZInc=3D 0.176392 0.000000 0.000000 > > N2=3D 61 XYZInc=3D 0.000000 0.176392 0.000000 > > N3=3D 42 XYZInc=3D 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 > --0016e644c58c1d62f7049b3d8b4e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable hi jane:

here is what i would do. =C2=A0run a single poi= nt energy using qcisd(full)/6-31g*.

afterwards, ru= n this command in order to convert your .chk file to a .fchk file

formchk file.chk file.fchk

next, run th= is command to generate a .cube file

cubegen 0 dens= ity=3Dscf file.fchk 0 h

more, on formchk and cubeg= en and be found at gaussian.com>>= keywords>>gaussian09utilities

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

hope this helps!!

ch= eri

2011/2/1 =E6=AE=B7=E5=81=A5 ja= neyin600|*|gmail.com <= ;owner-chemistry ~~ ccl.net>=
Hello there,
=C2=A0
I am trying to generate a cube file with Gaussian03. However, every ti= me it stops at a certain place. My command line is :
# QCISD(full)/6-31G*= density=3Dcurrent cube=3D(spin,coarse)
with everything else and ***.cub in the end.<= /div>

And this is the ending of my output:

Evaluate density.

Using the spin density.

Map the density over a grid of points, CutOff=3D= 1.00D-06

Writing cube to file ***.cub.

IGUnit=3D -31 Origin=3D -6.040794 -5.152992 -3.6= 95616

N1=3D 72 XYZInc=3D 0.176392 0.000000 0.000000

N2=3D 61 XYZInc=3D 0.000000 0.176392 0.000000

N3=3D 42 XYZInc=3D 0.000000 0.000000 0.176392

I am pretty sure that it's not due to time r= unning out and it just comes to a abrupt stop. I just wonder if anyone has = the similar experience=C2=A0on this and a=C2=A0solution=C2=A0at hand. Thank= you very=C2=A0much!

Jane=C2=A0


--0016e644c58c1d62f7049b3d8b4e--