[molpro-user] basis set definition

[Grant Hill]

Dear Vera,

For the basis set issue, try something like:

basis={
default,6-31++G**
> 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
}


Hope this helps,

Grant 


P.S. I haven't tested this, so I'm not sure of the correct syntax for the Pople style basis you request.



On 6 Feb 2012, at 10:13, Vera Cathrine wrote:

> 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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