How to assign basis set to isotope of hydrogen

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Roshan Pudasaini

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Jan 5, 2024, 12:35:42 PMJan 5
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H1             0.07542942    -3.18103132    -0.90381230 mass 0.114892050

I want to give basis set of hydrogen to H1 but can't allocate it in input file.
 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                       user specified              3        5   2s1p
 C                       user specified              6       15   3s2p1d
 N                       user specified              6       15   3s2p1d
 O                       user specified              6       15   3s2p1d
 Fe                      user specified             12       39   5s4p2d1f 

NWChem has taken the mass of H1 but how can I put basis set to H1 here? I am using basis set 6-31G(d,p). While using 6-31G, I was able to give basis set of H to H1. 
log1.out
relax1.nw

Edoardo Aprà

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Jan 5, 2024, 1:37:36 PMJan 5
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You can use the "BSE" keyword to use the basis set exchange library directly from NWChem, since this option will assign the hydrogen basis set for the H1 label.
basis "ao basis" bse
* library 6-31G(d,p)
end
The basis set input section will replace the one from the posted relax1.nw
There is a caveat, though: use of the BSE will also use the spherical/cartesian keywords from the basis library files.
In this specific case, spherical functions will be used (instead of the default cartesian)
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