Molcas Forum

gnottoli

Member

Registered: 2025-11-10

Posts: 2

Help with placing basis function on dummy atom

Good evening,

I'm trying to place a single basis function on a specific coordinate, I have tried the following using dummy atoms based on the manual examples and a similar issue I saw posted here, but this is clearly not the correct approach as I'm getting a bunch of different errors:

&SEWARD
basis set
X....
X 100.000 100.000 100.000
end of basis set

&SEWARD
expert
basis set
 X    / inline
      0.   2
* S-type functions
     9    3
               1.172000E+04
               1.759000E+03
               4.008000E+02
               1.137000E+02
               3.703000E+01
               1.327000E+01
               5.025000E+00
               1.013000E+00
               3.023000E-01
      7.100000E-04          -1.600000E-04           0.000000E+00
      5.470000E-03          -1.263000E-03           0.000000E+00
      2.783700E-02          -6.267000E-03           0.000000E+00
      1.048000E-01          -2.571600E-02           0.000000E+00
      2.830620E-01          -7.092400E-02           0.000000E+00
      4.487190E-01          -1.654110E-01           0.000000E+00
      2.709520E-01          -1.169550E-01           0.000000E+00
      1.545800E-02           5.573680E-01           0.000000E+00
     -2.585000E-03           5.727590E-01           1.000000E+00
* P-type functions
     4    2
               1.770000E+01
               3.854000E+00
               1.046000E+00
               2.753000E-01
      4.301800E-02           0.000000E+00
      2.289130E-01           0.000000E+00
      5.087280E-01           0.000000E+00
      4.605310E-01           1.000000E+00
* D-type functions
     1    1
               1.185000E+00
      1.0000000
elX  100.000 100.000 100.000
end of basis set

My goal would ultimately be that of combining this with an actual molecule, but for now I am mainly interested in successfully placing this function in a specific coordinate.
Thanks for any help

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Help with placing basis function on dummy atom

Your second SEWARD works for me.

gnottoli

Member

Registered: 2025-11-10

Posts: 2

Re: Help with placing basis function on dummy atom

Dear Ignacio,

You're right, it works on its own, I had mistakenly thought this would require both declaring the dummy atom and the basis function, which is the reason I was getting the errors. Thank you for the help.