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<div style="margin-bottom: 0in;">Dear All,</div>
<div style="margin-bottom: 0in;" align="JUSTIFY">I apologize in advance
for my naive question. I am a new user of molpro. I want to do a spin
unrestricted CCSD(T) on an organomettalic complex. The problem is
that I couldn’t understand from the the manual how to define my
specified basis set for metal in input file (see the following). I
use 6-31g++(d,p) for other atoms. I have switched off the symmetry,
my system has charge +2 and spin multiplicity of 6 (high spin
complex). Can I define my wave function in this open shell system
uniquely just by supplying charge and multiplicity without supplying
the symmetry and occ and open variables?</div>
<div style="margin-bottom: 0in;" align="JUSTIFY">Thank you in advance for
your help,</div>
<div style="margin-bottom: 0in;" align="JUSTIFY">Kind regards,</div>
<div style="margin-bottom: 0in;" align="JUSTIFY">Vera<br>
</div>
<div style="margin-bottom: 0in;" align="JUSTIFY"><br>
</div>
<div style="margin-bottom: 0in;" align="JUSTIFY"><br>
</div>
<div style="margin-bottom: 0in;"><br>
</div>
<div style="margin-bottom: 0in;">***, ma;
</div>
<div style="margin-bottom: 0in;">memory,9,m;
</div>
<div style="margin-bottom: 0in;">file,1,ma.int,new
</div>
<div style="margin-bottom: 0in;">file,2,ma.wfn,new
</div>
<div style="margin-bottom: 0in;">punch,ma.pun,new
</div>
<div style="margin-bottom: 0in;">gprint,basis,orbitals;
</div>
<div style="margin-bottom: 0in;">NOSYM
</div>
<div style="margin-bottom: 0in;">NOORIENT
</div>
<div style="margin-bottom: 0in;">
<font face="ULRDCA+NimbusMonL-Regu"><font style="font-size: 11pt;" size="2">set,
charge</font></font><font face="VXTYFX+NimbusRomNo9L-Regu"><font style="font-size: 11pt;" size="2">=2,
</font></font><font face="VXTYFX+NimbusRomNo9L-Regu"><font style="font-size: 11pt;" size="2">spin=5</font></font></div>
<div style="margin-bottom: 0in;">geometry={
</div>
<div style="margin-bottom: 0in;">14 ! number of atoms
</div>
<div style="margin-bottom: 0in;">GeomXYZ
</div>
<div style="margin-bottom: 0in;">N, 0.00000000, 0.00000000,
0.00000000
</div>
<div style="margin-bottom: 0in;">H, 0.00000000, 0.00000000,
1.02858307
</div>
<div style="margin-bottom: 0in;">C, 1.41837638, 0.00000000,
-0.56126059
</div>
<div style="margin-bottom: 0in;">H, 1.31582490, 0.13601409,
-1.64488481
</div>
<div style="margin-bottom: 0in;">C, 2.02743564, -1.37705494,
-0.34615025
</div>
<div style="margin-bottom: 0in;">O, 1.33890226, -2.34323774,
0.13588676
</div>
<div style="margin-bottom: 0in;">C, 2.24758366, 1.13818147,
0.04006977
</div>
<div style="margin-bottom: 0in;">H, 3.24441269, 1.12088253,
-0.40560868
</div>
<div style="margin-bottom: 0in;">H, 1.79528875, 2.10530382,
-0.19487667
</div>
<div style="margin-bottom: 0in;">H, 2.35026977, 1.04033091,
1.12502492
</div>
<div style="margin-bottom: 0in;">O, 3.23901532, -1.59182535,
-0.67270662
</div>
<div style="margin-bottom: 0in;">H, -0.50414408, 0.84383025,
-0.30361242
</div>
<div style="margin-bottom: 0in;">Mn, 3.01672977, -3.51921602,
-0.10223987
</div>
<div style="margin-bottom: 0in;">H, -0.54054806, -0.82181580,
-0.30099061
</div>
<div style="margin-bottom: 0in;">cartesian
</div>
<div style="margin-bottom: 0in;">basis=6-31g++(d,p),mn={
</div>
<div style="margin-bottom: 0in;">!
</div>
<div style="margin-bottom: 0in;">! MANGANESE (14s,11p,6d,3f) ->
[8s,6p,4d,1f]
</div>
<div style="margin-bottom: 0in;">! MANGANESE
(14s,11p,6d,3f)->[8s,6p,4d,1f]
</div>
<div style="margin-bottom: 0in;">s, MN , 243694., 35995.0, 8223.56,
2353.12, 780.965, 288.519, 115.701, 49.1175, 16.0885, 6.70430,
1.80517, .703011, .106385, .039616
</div>
<div style="margin-bottom: 0in;">c, 1.6, .00029, .00225, .01152, .04559,
.14039, .31472
</div>
<div style="margin-bottom: 0in;">c, 7.8, .40974, .21079
</div>
<div style="margin-bottom: 0in;">c, 9.9, 1
</div>
<div style="margin-bottom: 0in;">c, 10.10, 1
</div>
<div style="margin-bottom: 0in;">c, 11.11, 1
</div>
<div style="margin-bottom: 0in;">c, 12.12, 1
</div>
<div style="margin-bottom: 0in;">c, 13.13, 1
</div>
<div style="margin-bottom: 0in;">c, 14.14, 1
</div>
<div style="margin-bottom: 0in;">p, MN , 1500.39, 358.800, 116.699,
44.6132, 18.5985, 8.13778, 3.33734, 1.37895, .538639, .191475,
.060420
</div>
<div style="margin-bottom: 0in;">c, 1.3, .00258, .02048, .09293
</div>
<div style="margin-bottom: 0in;">c, 4.6, .26074, .42889, .32598
</div>
<div style="margin-bottom: 0in;">c, 7.7, 1
</div>
<div style="margin-bottom: 0in;">c, 8.9, .56935, .27354
</div>
<div style="margin-bottom: 0in;">c, 10.10, 1
</div>
<div style="margin-bottom: 0in;">c, 11.11, 1
</div>
<div style="margin-bottom: 0in;">d, MN , 37.8977, 10.5201, 3.53764,
1.21217, .387912, .105400
</div>
<div style="margin-bottom: 0in;">c, 1.3, .02409, .13073, .34648
</div>
<div style="margin-bottom: 0in;">c, 4.4, 1
</div>
<div style="margin-bottom: 0in;">c, 5.5, 1
</div>
<div style="margin-bottom: 0in;">c, 6.6, 1
</div>
<div style="margin-bottom: 0in;">f, MN , 3.5674388, 1.2793657,
0.5478396
</div>
<div style="margin-bottom: 0in;">c, 1.3, 0.1737857, 0.5973381,
0.3929396
</div>
<div style="margin-bottom: 0in;">}
</div>
<div style="margin-bottom: 0in;">
</div>
<div style="margin-bottom: 0in;">hf
</div>
<div style="margin-bottom: 0in;">!uccsd(t)
</div>
<div style="margin-bottom: 0in;">---
</div>
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