From owner-chemistry@ccl.net Fri Sep  9 10:26:01 2011
From: "Diogo Volpati volpati.:.fct.unesp.br" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: Iron Fhthalocyanine opt + freq
Message-Id: <-45415-110909100110-4760-XnKohn8YlVvx9BI8GNcv6g%server.ccl.net>
X-Original-From: "Diogo  Volpati" <volpati/./fct.unesp.br>
Date: Fri, 9 Sep 2011 10:01:07 -0400


Sent to CCL by: "Diogo  Volpati" [volpati~!~fct.unesp.br]
Hello everyone!

I am trying to optimize the structure of metal phthalocyanines (Ni and Fe), 
but I always found problems related to optimization steps or basis set used.
I am an experimental researcher and I have no familiarity with these 
theoretical calculations.  I would be grateful if someone sends me the input 
configuration that works well to opt + freq calculations  of Ni and Fe 
phthalocyanines .  Below is a matrix with coordinates that I have used.
Many thanks once again!!!

Diogo Volpati...

Metal              0.00000000    0.00000000    0.65530108
 C                  4.29700168   -1.86013050    0.15490288
 C                  4.64929293   -0.50278709    0.29140839
 C                  5.97289377   -0.10643299    0.41459690
 C                  6.96329028   -1.09099803    0.18919017
 C                  6.59865295   -2.43193139   -0.13805642
 C                  5.24106831   -2.82883345   -0.15266140
 C                  2.76367101   -1.99287676    0.44194894
 C                  3.33890039    0.32014732    0.31640878
 H                  6.23362161    0.90281237    0.65608582
 H                  7.99764889   -0.82620245    0.25896568
 H                  7.36123885   -3.14653063   -0.36764770
 H                  4.95600362   -3.83535881   -0.37746984
 C                  0.53761938    4.60569820   -0.28063809
 C                  1.89985280    4.22844312   -0.42873667
 C                  2.89605517    5.15821520   -0.69336202
 C                  2.50835224    6.51197568   -0.80956047
 C                  1.14373920    6.89582065   -0.66106966
 C                  0.14253573    5.93308965   -0.39420902
 C                 -0.32250124    3.32813214   -0.00127854
 C                  1.97593661    2.69859773   -0.25068617
 H                  3.91793407    4.86123496   -0.80499518
 H                  3.24822463    7.25808852   -1.01161350
 H                  0.87289906    7.92686814   -0.75296998
 H                 -0.88321039    6.21693025   -0.28371959
 C                 -4.64929293    0.50278709    0.29140839
 C                 -4.29700168    1.86013050    0.15490288
 C                 -5.24106831    2.82883345   -0.15266140
 C                 -6.59865295    2.43193139   -0.13805642
 C                 -6.96329028    1.09099803    0.18919017
 C                 -5.97289377    0.10643299    0.41459690
 C                 -3.33890039   -0.32014732    0.31640878
 C                 -2.76367101    1.99287676    0.44194894
 H                 -4.95600362    3.83535881   -0.37746984
 H                 -7.36123885    3.14653063   -0.36764770
 H                 -7.99764889    0.82620245    0.25896568
 H                 -6.23362161   -0.90281237    0.65608582
 C                 -1.89985280   -4.22844312   -0.42873667
 C                 -0.53761938   -4.60569820   -0.28063809
 C                 -0.14253573   -5.93308965   -0.39420902
 C                 -1.14373920   -6.89582065   -0.66106966
 C                 -2.50835224   -6.51197568   -0.80956047
 C                 -2.89605517   -5.15821520   -0.69336202
 C                 -1.97593661   -2.69859773   -0.25068617
 C                  0.32250124   -3.32813214   -0.00127854
 H                  0.88321039   -6.21693025   -0.28371959
 H                 -0.87289906   -7.92686814   -0.75296998
 H                 -3.24822463   -7.25808852   -1.01161350
 H                 -3.91793407   -4.86123496   -0.80499518
 N                  3.00223428    1.72619181   -0.38614310
 N                 -1.90688145    3.11519005    0.15322528
 N                 -3.00223428   -1.72619181   -0.38614310
 N                  1.90688145   -3.11519005    0.15322528
 N                 -2.48676561    0.62348355    1.06217133
 N                  2.48676561   -0.62348355    1.06217133
 N                 -0.58288872   -2.41834055    0.05292827
 N                  0.58288872    2.41834055    0.05292827


From owner-chemistry@ccl.net Fri Sep  9 12:31:00 2011
From: "Carlos Andres Jimenez qcarlos04%%gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: Iron Fhthalocyanine opt + freq
Message-Id: <-45416-110909122926-18421-pNhmntXPTuOr6ODLLFC6aQ{}server.ccl.net>
X-Original-From: Carlos Andres Jimenez <qcarlos04 _ gmail.com>
Content-Type: multipart/alternative; boundary=f46d043c07a0970eaa04ac84adc8
Date: Fri, 9 Sep 2011 11:29:14 -0500
MIME-Version: 1.0


Sent to CCL by: Carlos Andres Jimenez [qcarlos04||gmail.com]
--f46d043c07a0970eaa04ac84adc8
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear Diogo  Volpati

When you work with metals, you should consider use of pseudopotentials in
order to get good results. If you use Gaussian software, I suggest you to
use the following input file:

%chk=3Dname.chk
%mem=3D100MW (This is an example, which depends of your particular system)
#p b3lyp/gen pseudo=3Dread opt=3D(maxcycle=3DN) freq scf=3D(maxcycle=3DN')
  (space)
title
(space)
charge multiplicity

> Metal              0.00000000    0.00000000    0.65530108
>  C                  4.29700168   -1.86013050    0.15490288
>  C                  4.64929293   -0.50278709    0.29140839
>  C                  5.97289377   -0.10643299    0.41459690
>  C                  6.96329028   -1.09099803    0.18919017
>  C                  6.59865295   -2.43193139   -0.13805642
>  C                  5.24106831   -2.82883345   -0.15266140
>  C                  2.76367101   -1.99287676    0.44194894
>  C                  3.33890039    0.32014732    0.31640878
>  H                  6.23362161    0.90281237    0.65608582
>  H                  7.99764889   -0.82620245    0.25896568
>  H                  7.36123885   -3.14653063   -0.36764770
>  H                  4.95600362   -3.83535881   -0.37746984
>  C                  0.53761938    4.60569820   -0.28063809
>  C                  1.89985280    4.22844312   -0.42873667
>  C                  2.89605517    5.15821520   -0.69336202
>  C                  2.50835224    6.51197568   -0.80956047
>  C                  1.14373920    6.89582065   -0.66106966
>  C                  0.14253573    5.93308965   -0.39420902
>  C                 -0.32250124    3.32813214   -0.00127854
>  C                  1.97593661    2.69859773   -0.25068617
>  H                  3.91793407    4.86123496   -0.80499518
>  H                  3.24822463    7.25808852   -1.01161350
>  H                  0.87289906    7.92686814   -0.75296998
>  H                 -0.88321039    6.21693025   -0.28371959
>  C                 -4.64929293    0.50278709    0.29140839
>  C                 -4.29700168    1.86013050    0.15490288
>  C                 -5.24106831    2.82883345   -0.15266140
>  C                 -6.59865295    2.43193139   -0.13805642
>  C                 -6.96329028    1.09099803    0.18919017
>  C                 -5.97289377    0.10643299    0.41459690
>  C                 -3.33890039   -0.32014732    0.31640878
>  C                 -2.76367101    1.99287676    0.44194894
>  H                 -4.95600362    3.83535881   -0.37746984
>  H                 -7.36123885    3.14653063   -0.36764770
>  H                 -7.99764889    0.82620245    0.25896568
>  H                 -6.23362161   -0.90281237    0.65608582
>  C                 -1.89985280   -4.22844312   -0.42873667
>  C                 -0.53761938   -4.60569820   -0.28063809
>  C                 -0.14253573   -5.93308965   -0.39420902
>  C                 -1.14373920   -6.89582065   -0.66106966
>  C                 -2.50835224   -6.51197568   -0.80956047
>  C                 -2.89605517   -5.15821520   -0.69336202
>  C                 -1.97593661   -2.69859773   -0.25068617
>  C                  0.32250124   -3.32813214   -0.00127854
>  H                  0.88321039   -6.21693025   -0.28371959
>  H                 -0.87289906   -7.92686814   -0.75296998
>  H                 -3.24822463   -7.25808852   -1.01161350
>  H                 -3.91793407   -4.86123496   -0.80499518
>  N                  3.00223428    1.72619181   -0.38614310
>  N                 -1.90688145    3.11519005    0.15322528
>  N                 -3.00223428   -1.72619181   -0.38614310
>  N                  1.90688145   -3.11519005    0.15322528
>  N                 -2.48676561    0.62348355    1.06217133
>  N                  2.48676561   -0.62348355    1.06217133
>  N                 -0.58288872   -2.41834055    0.05292827
>  N                  0.58288872    2.41834055    0.05292827
>
(space)
c h n 0
6-311g(d)
****
metal 0
lanl2dz (or other pseudopotential)
****
(space)
metal 0
lanl2dz (or other pseudopotential)

DFT (with functional B3LYP) gives good results for C,H and N, and LANL2DZ
for metals. In opt, N is the number of steps required for optimization (you
should try this if calculations fall down, with an error l502. The same
applies for N' in the SCF). Pople basis set suggested is 6-311g(d), however
you can also use 6-311+g(d) but this have more computational cost.

I hope this help you.

Kind regards

Carlos Jimenez
Chemistry student
QUIREMA research laboratory
Colombia


--=20
Carlos Andr=E9s Jim=E9nez
Chemistry student
Universidad de Antiquia
Colombia

--f46d043c07a0970eaa04ac84adc8
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear Diogo =A0Volpati<br><br>When you work with metals, you should consider=
 use of pseudopotentials in order to get good results. If you use Gaussian =
software, I suggest you to use the following input file:<br><br>%chk=3Dname=
.chk<br>
%mem=3D100MW (This is an example, which depends of your particular system)<=
br>#p b3lyp/gen pseudo=3Dread opt=3D(maxcycle=3DN) freq scf=3D(maxcycle=3DN=
&#39;)<br><div class=3D"gmail_quote"><div>=A0 (space)<br>title<br>(space)<b=
r>charge multiplicity<br>
</div><blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex;=
 border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Metal =A0 =A0 =A0 =A0 =A0 =A0 =A00.00000000 =A0 =A00.00000000 =A0 =A00.6553=
0108<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.29700168 =A0 -1.86013050 =A0 =A00=
.15490288<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.64929293 =A0 -0.50278709 =A0 =A00=
.29140839<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05.97289377 =A0 -0.10643299 =A0 =A00=
.41459690<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06.96329028 =A0 -1.09099803 =A0 =A00=
.18919017<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06.59865295 =A0 -2.43193139 =A0 -0.1=
3805642<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05.24106831 =A0 -2.82883345 =A0 -0.1=
5266140<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.76367101 =A0 -1.99287676 =A0 =A00=
.44194894<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.33890039 =A0 =A00.32014732 =A0 =
=A00.31640878<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06.23362161 =A0 =A00.90281237 =A0 =
=A00.65608582<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A07.99764889 =A0 -0.82620245 =A0 =A00=
.25896568<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A07.36123885 =A0 -3.14653063 =A0 -0.3=
6764770<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.95600362 =A0 -3.83535881 =A0 -0.3=
7746984<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.53761938 =A0 =A04.60569820 =A0 -0=
.28063809<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.89985280 =A0 =A04.22844312 =A0 -0=
.42873667<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.89605517 =A0 =A05.15821520 =A0 -0=
.69336202<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.50835224 =A0 =A06.51197568 =A0 -0=
.80956047<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.14373920 =A0 =A06.89582065 =A0 -0=
.66106966<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.14253573 =A0 =A05.93308965 =A0 -0=
.39420902<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.32250124 =A0 =A03.32813214 =A0 -0.0=
0127854<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.97593661 =A0 =A02.69859773 =A0 -0=
.25068617<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.91793407 =A0 =A04.86123496 =A0 -0=
.80499518<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.24822463 =A0 =A07.25808852 =A0 -1=
.01161350<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.87289906 =A0 =A07.92686814 =A0 -0=
.75296998<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.88321039 =A0 =A06.21693025 =A0 -0.2=
8371959<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.64929293 =A0 =A00.50278709 =A0 =A00=
.29140839<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.29700168 =A0 =A01.86013050 =A0 =A00=
.15490288<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -5.24106831 =A0 =A02.82883345 =A0 -0.1=
5266140<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.59865295 =A0 =A02.43193139 =A0 -0.1=
3805642<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.96329028 =A0 =A01.09099803 =A0 =A00=
.18919017<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -5.97289377 =A0 =A00.10643299 =A0 =A00=
.41459690<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.33890039 =A0 -0.32014732 =A0 =A00.3=
1640878<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.76367101 =A0 =A01.99287676 =A0 =A00=
.44194894<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.95600362 =A0 =A03.83535881 =A0 -0.3=
7746984<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -7.36123885 =A0 =A03.14653063 =A0 -0.3=
6764770<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -7.99764889 =A0 =A00.82620245 =A0 =A00=
.25896568<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.23362161 =A0 -0.90281237 =A0 =A00.6=
5608582<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.89985280 =A0 -4.22844312 =A0 -0.428=
73667<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.53761938 =A0 -4.60569820 =A0 -0.280=
63809<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.14253573 =A0 -5.93308965 =A0 -0.394=
20902<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.14373920 =A0 -6.89582065 =A0 -0.661=
06966<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.50835224 =A0 -6.51197568 =A0 -0.809=
56047<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.89605517 =A0 -5.15821520 =A0 -0.693=
36202<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.97593661 =A0 -2.69859773 =A0 -0.250=
68617<br>
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.32250124 =A0 -3.32813214 =A0 -0.0=
0127854<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.88321039 =A0 -6.21693025 =A0 -0.2=
8371959<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.87289906 =A0 -7.92686814 =A0 -0.752=
96998<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.24822463 =A0 -7.25808852 =A0 -1.011=
61350<br>
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.91793407 =A0 -4.86123496 =A0 -0.804=
99518<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.00223428 =A0 =A01.72619181 =A0 -0=
.38614310<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.90688145 =A0 =A03.11519005 =A0 =A00=
.15322528<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.00223428 =A0 -1.72619181 =A0 -0.386=
14310<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.90688145 =A0 -3.11519005 =A0 =A00=
.15322528<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.48676561 =A0 =A00.62348355 =A0 =A01=
.06217133<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.48676561 =A0 -0.62348355 =A0 =A01=
.06217133<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.58288872 =A0 -2.41834055 =A0 =A00.0=
5292827<br>
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.58288872 =A0 =A02.41834055 =A0 =
=A00.05292827<br>
</blockquote></div>(space)<br>c h n 0<br>6-311g(d)<br>****<br>metal 0<br>la=
nl2dz (or other pseudopotential)<br>****<br>(space)<br clear=3D"all">metal =
0<br>
lanl2dz (or other pseudopotential)<br>
<br>DFT (with functional B3LYP) gives good results for C,H and N, and LANL2=
DZ for metals. In opt, N is the number of steps required for optimization (=
you should try this if calculations fall down, with an error l502. The same=
 applies for N&#39; in the SCF). Pople basis set suggested is 6-311g(d), ho=
wever you can also use 6-311+g(d) but this have more computational cost.<br=
>
<br>I hope this help you.<br><br>Kind regards <br><br>Carlos Jimenez<br>Che=
mistry student<br>QUIREMA research laboratory<br>Colombia<br><br><br>-- <br=
>Carlos Andr=E9s Jim=E9nez<br>Chemistry student<br>
Universidad de Antiquia<br>
Colombia<br>

--f46d043c07a0970eaa04ac84adc8--


From owner-chemistry@ccl.net Fri Sep  9 18:03:00 2011
From: "David Danovich david.danovich%a%gmail.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL:G: Gamess-us 6d vs 5d calcuations. print eigenvectors
Message-Id: <-45417-110909164246-17601-azV+QXg9AbZmd78IYtXJFg(a)server.ccl.net>
X-Original-From: David Danovich <david.danovich _ gmail.com>
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Date: Fri, 9 Sep 2011 23:42:18 +0300
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Sent to CCL by: David Danovich [david.danovich[a]gmail.com]
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Hello,

In the Gamess-us program there is a keyword ISPHER which allows to use
Cartesian (6d) or spherical (5d)
functions. Actually when one uses ISPHER=+1 the program calculated energy
using pure 5d functions and energy is  little bit higher in comparison with
6d functions calculation. But in both cases the program prints eigenvectors
using 6d function. For example, if I am using exam13.inp file from test
directory of gamess-us program with both ISPHER=-1 and ISPHER=+1 options I
always got the same number of basis functions (36) for eigenvectors even the
program indicated that it uses pure spherical harmonics only and variational
space is 34.

-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS   34


So, what is a reason for this and is it possible to print eigenvectors with
just 34 (pure spherical functions)?

I am using March 2010 version

Thank you  David

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<div dir=3D"ltr">Hello,<br><br>In the Gamess-us program there is a keyword =
ISPHER which allows to use Cartesian (6d) or spherical (5d) <br>functions. =
Actually when one uses ISPHER=3D+1 the program calculated energy using pure=
 5d functions and energy is=A0 little bit higher in comparison with 6d func=
tions calculation. But in both cases the program prints eigenvectors using =
6d function. For example, if I am using exam13.inp file from test directory=
 of gamess-us program with both ISPHER=3D-1 and ISPHER=3D+1 options I alway=
s got the same number of basis functions (36) for eigenvectors even the pro=
gram indicated that it uses pure spherical harmonics only and variational s=
pace is 34.<br>

<br>-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONL=
Y --<br>
=A0AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BAS=
IS<br>=A0SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE=
 IS=A0=A0 34<br><br><br>So, what is a reason for this and is it possible to=
 print eigenvectors with just 34 (pure spherical functions)?<br>


<br>I am using March 2010 version<br><br>Thank you=A0 David<br><br>
</div>

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