[molpro-user] basis set definition

[Vera Cathrine]

Dear All,
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?
Thank you in advance for
your help,
Kind regards,
Vera




***, ma; 
memory,9,m; 
file,1,ma.int,new 
file,2,ma.wfn,new 
punch,ma.pun,new 
gprint,basis,orbitals; 
NOSYM 
NOORIENT 
set,
charge=2, spin=5
geometry={ 
14 ! number of atoms 
GeomXYZ 
N,      0.00000000,     0.00000000,    
0.00000000 
H,      0.00000000,     0.00000000,    
1.02858307 
C,      1.41837638,     0.00000000,    
-0.56126059 
H,      1.31582490,     0.13601409,    
-1.64488481 
C,      2.02743564,     -1.37705494,   
-0.34615025 
O,      1.33890226,     -2.34323774,   
0.13588676 
C,      2.24758366,     1.13818147,    
0.04006977 
H,      3.24441269,     1.12088253,    
-0.40560868 
H,      1.79528875,     2.10530382,    
-0.19487667 
H,      2.35026977,     1.04033091,    
1.12502492 
O,      3.23901532,     -1.59182535,   
-0.67270662 
H,      -0.50414408,    0.84383025,    
-0.30361242 
Mn,     3.01672977,     -3.51921602,   
-0.10223987 
H,      -0.54054806,    -0.82181580,   
-0.30099061 
cartesian 
basis=6-31g++(d,p),mn={ 
! 
! MANGANESE       (14s,11p,6d,3f) ->
[8s,6p,4d,1f] 
! MANGANESE      
(14s,11p,6d,3f)->[8s,6p,4d,1f] 
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 
c, 1.6, .00029, .00225, .01152, .04559,
.14039, .31472 
c, 7.8, .40974, .21079 
c, 9.9, 1 
c, 10.10, 1 
c, 11.11, 1 
c, 12.12, 1 
c, 13.13, 1 
c, 14.14, 1 
p, MN , 1500.39, 358.800, 116.699,
44.6132, 18.5985, 8.13778, 3.33734, 1.37895, .538639, .191475,
.060420 
c, 1.3, .00258, .02048, .09293 
c, 4.6, .26074, .42889, .32598 
c, 7.7, 1 
c, 8.9, .56935, .27354 
c, 10.10, 1 
c, 11.11, 1 
d, MN , 37.8977, 10.5201, 3.53764,
1.21217, .387912, .105400 
c, 1.3, .02409, .13073, .34648 
c, 4.4, 1 
c, 5.5, 1 
c, 6.6, 1 
f, MN , 3.5674388, 1.2793657,
0.5478396 
c, 1.3, 0.1737857, 0.5973381,
0.3929396 
} 
hf 
!uccsd(t) 
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