External Basis input with contraction coefficients

[clair...@gmail.com]

Hi,

I am a little confused about the external basis input.  I have a diatomic molecule with GTO basis set that has exponents and contraction coefficients.  I only see a space for "exponents" in the external basis set definition.  Where can I include the contraction coefficients?  I don't really understand the "Contracted set syntax" in the manual.  

Can I see an example basis set that has both exponents and contraction coefficients in Molpro format?

Thank you!

[Jacky LIEVIN]

Hi Claire,

Please find below an example of the aug-cc-pVTZ basis set for CO 

best wishes,

Jacky

basis={
!
! carbon               (11s,6p,3d,2f) -> [5s,4p,3d,2f]
s, C , 8.236000E+03, 1.235000E+03, 2.808000E+02, 7.927000E+01, 2.559000E+01, 8.997000E+00, 3.319000E+00, 9.059000E-01, 3.643000E-01, 1.285000E-01, 0.0440200
c, 1.10, 5.310000E-04, 4.108000E-03, 2.108700E-02, 8.185300E-02, 2.348170E-01, 4.344010E-01, 3.461290E-01, 3.937800E-02, -8.983000E-03, 2.385000E-03
c, 8.8, 1.000000E+00
c, 1.10, -1.130000E-04, -8.780000E-04, -4.540000E-03, -1.813300E-02, -5.576000E-02, -1.268950E-01, -1.703520E-01, 1.403820E-01, 5.986840E-01, 3.953890E-01
c, 10.10, 1.000000E+00
c, 11.11, 1.0000000
p, C , 1.871000E+01, 4.133000E+00, 1.200000E+00, 3.827000E-01, 1.209000E-01, 0.0356900
c, 4.4, 1.000000E+00
c, 1.5, 1.403100E-02, 8.686600E-02, 2.902160E-01, 5.010080E-01, 3.434060E-01
c, 5.5, 1.000000E+00
c, 6.6, 1.0000000
d, C , 1.097000E+00, 3.180000E-01, 0.1000000
c, 1.1, 1.000000E+00
c, 2.2, 1.000000E+00
c, 3.3, 1.0000000
f, C , 7.610000E-01, 0.2680000
c, 1.1, 1.0000000
c, 2.2, 1.0000000
!
! oxygen               (11s,6p,3d,2f) -> [5s,4p,3d,2f]
s, O , 1.533000E+04, 2.299000E+03, 5.224000E+02, 1.473000E+02, 4.755000E+01, 1.676000E+01, 6.207000E+00, 1.752000E+00, 6.882000E-01, 2.384000E-01, 0.0737600
c, 1.10, 5.080000E-04, 3.929000E-03, 2.024300E-02, 7.918100E-02, 2.306870E-01, 4.331180E-01, 3.502600E-01, 4.272800E-02, -8.154000E-03, 2.381000E-03
c, 8.8, 1.000000E+00
c, 1.10, -1.150000E-04, -8.950000E-04, -4.636000E-03, -1.872400E-02, -5.846300E-02, -1.364630E-01, -1.757400E-01, 1.609340E-01, 6.034180E-01, 3.787650E-01
c, 10.10, 1.000000E+00
c, 11.11, 1.0000000
p, O , 3.446000E+01, 7.749000E+00, 2.280000E+00, 7.156000E-01, 2.140000E-01, 0.0597400
c, 4.4, 1.000000E+00
c, 1.5, 1.592800E-02, 9.974000E-02, 3.104920E-01, 4.910260E-01, 3.363370E-01
c, 5.5, 1.000000E+00
c, 6.6, 1.0000000
d, O , 2.314000E+00, 6.450000E-01, 0.2140000
c, 1.1, 1.000000E+00
c, 2.2, 1.000000E+00
c, 3.3, 1.0000000
f, O , 1.428000E+00, 0.5000000
c, 1.1, 1.0000000
c, 2.2, 1.0000000
}

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[Tatiana Korona]

Hi,

You can look at https://www.basissetexchange.org/ where you can download basis sets in several formats, including Molpro one.

Best wishes,

Tatiana

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