From owner-chemistry@ccl.net Thu Feb 3 22:33:00 2011 From: "=?GB2312?B?0vO9oQ==?= janeyin600=-=gmail.com" To: CCL Subject: CCL:G: Cannot generate a .cub file with G03 Message-Id: <-43858-110203223136-20865-B3Uk0F94odfmehEVJdXY9g#,#server.ccl.net> X-Original-From: =?GB2312?B?0vO9oQ==?= Content-Type: multipart/alternative; boundary=0016e64761da605bc5049b6c848b Date: Thu, 3 Feb 2011 21:31:26 -0600 MIME-Version: 1.0 Sent to CCL by: =?GB2312?B?0vO9oQ==?= [janeyin600!^!gmail.com] --0016e64761da605bc5049b6c848b Content-Type: text/plain; charset=GB2312 Content-Transfer-Encoding: quoted-printable Yes, it works very well! I replaced "density=3Dscf" with "spin=3DQCI", then I obtained the spin distribution right away. Thank you very much, Cheri! 2011/2/1 Cheri McFerrin cmcfer1^-^tigers.lsu.edu > 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 .fch= k > 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 =D2=F3=BD=A1 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 >> > > --0016e64761da605bc5049b6c848b Content-Type: text/html; charset=GB2312 Content-Transfer-Encoding: quoted-printable
Yes, it works very well! I replaced "density=3Dscf" wit= h "spin=3DQCI", 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:=20

here is what i would do.  run a single point energy using qcisd(f= ull)/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>>gaussian0= 9utilities

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

hope this helps!!

cheri

2011/2/1 =D2=F3=BD=A1 janeyin600|*|gmail.com <owner-chemistry**= ccl.net>=20

Hello there,
 
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 on this and a solution at hand. Thank= you very much!

Jane 



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