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MOLCAS SEWARD - applying a basis set (Read 5421 times)
Gerrit-Jan Linker
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Posts: 75
MOLCAS SEWARD - applying a basis set
06.03.08 at 09:03:23
 
Applying a basis set in MOLCAS
 
When you want to use a particular basisset in MOLCAS, e.g. STO-3G, 3-21G, 6-31G, etc you need to specify this in the SEWARD input.
 
In the MOLCAS home directory there is a basisset library directory. For each basisset there is a text file with the  available basissets. For each atom you will find a basis set. Search for slash atom symbol for a basis set for your atom (e.g. /C for Carbon, /N for Nitrogen, etc). The whole line is the name of the basis set and you need to copy this whole line with exception of the slash into your SEWARD input.
 
You can print the details of the used basis set by adding the following keyword to the input of SEWARD:
BSSHOW
 
See also:
Molcas - Seward
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1202990912
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« Last Edit: 28.05.13 at 11:45:25 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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Gerrit-Jan Linker
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Posts: 75
SEWARD: ANO-S Basis set
Reply #1 - 01.03.11 at 20:12:23
 
SEWARD: ANO-S Basis set
 
H.ano-s.Pierloot.7s3p.4s3p.
He.ano-s.Pierloot.7s3p.4s3p.
Li.ano-s.Pierloot.10s4p3d.6s4p3d.
Be.ano-s.Pierloot.10s4p3d.6s4p3d.
B.ano-s.Pierloot.10s6p3d.7s6p3d.
C.ano-s.Pierloot.10s6p3d.7s6p3d.
N.ano-s.Pierloot.10s6p3d.7s6p3d.
O.ano-s.Pierloot.10s6p3d.7s6p3d.
F.ano-s.Pierloot.10s6p3d.7s6p3d.
Ne.ano-s.Pierloot.10s6p3d.7s6p3d.
Na.ano-s.Pierloot.13s8p3d.6s5p3d.
Mg.ano-s.Pierloot.13s8p3d.7s5p3d.
Al.ano-s.Pierloot.13s10p4d.7s7p4d.
Si.ano-s.Pierloot.13s10p4d.7s7p4d.
P.ano-s.Pierloot.13s10p4d.7s7p4d.
S.ano-s.Pierloot.13s10p4d.7s7p4d.
Cl.ano-s.Pierloot.13s10p4d.7s7p4d.
Ar.ano-s.Pierloot.13s10p4d.7s7p4d.
K.ano-s.Pierloot.17s12p4d.7s6p4d.
Ca.ano-s.Pierloot.17s12p4d.7s7p4d.
Sc.ano-s.Pierloot.17s12p9d4f.8s7p7d4f.
Ti.ano-s.Pierloot.17s12p9d4f.8s7p7d4f.
V.ano-s.Pierloot.17s12p9d4f.8s7p7d4f.
Cr.ano-s.Pierloot.17s12p9d4f.8s7p7d4f.
Mn.ano-s.Pierloot.17s12p9d4f.8s7p7d4f.
Fe.ano-s.Pierloot.17s12p9d4f.8s7p7d4f.
Co.ano-s.Pierloot.17s12p9d4f.7s7p7d4f.
Ni.ano-s.Pierloot.17s12p9d4f.7s7p7d4f.
Cu.ano-s.Pierloot.17s12p9d4f.8s8p8d4f.
Zn.ano-s.Pierloot.17s12p9d4f.8s8p8d4f.
Ga.ano-s.Pierloot.17s15p9d.9s9p5d.
Ge.ano-s.Pierloot.17s15p9d.9s9p5d.
As.ano-s.Pierloot.17s15p9d.9s9p5d.
Se.ano-s.Pierloot.17s15p9d.9s9p5d.
Br.ano-s.Pierloot.17s15p9d.9s9p5d.
Kr.ano-s.Pierloot.17s15p9d.9s9p5d.
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Gerrit-Jan Linker
Linker IT Software
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Gerrit-Jan Linker
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Posts: 75
MOLCAS - basis set - options
Reply #2 - 15.03.12 at 10:30:02
 
MOLCAS - basis set - options
 
When specifying a basis set in Molcas (either in Gateway or in Seward) certain options can be given.
 
  • charge
    The charge associated with the basis set. Setting charge overrides the library default.
    You can use charge=0 to define ghost atoms.
     
  • Spherical
    Specify which orbitals are real spherical Gaussians.
    spherical=all will specify that all orbitals from d onwards will be real spherical Gaussians.
     
    Input example:
    S.6-31G**    
    S1      6.282971        0.533912        -0.431177    Angstrom
    SPHERICAL ALL
    End of basis
     
    Output example:
         Shell  nPrim  nBasis  Cartesian Spherical Contaminant
            s      16       4        X
            p      10       3        X
            d       1       1                 X
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    « Last Edit: 15.03.12 at 10:36:04 by Gerrit-Jan Linker »  

    Gerrit-Jan Linker
    Linker IT Software
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