Molcas Forum

Anjana@98

Member

Registered: 2025-06-10

Posts: 1

Error showing that basis set does not exixt.

I was trying to use 6-311Gpp basis set for caluculation. The the part of input file  is as shown

&Gateway
XBAS=6-311GPP
ricd
ZMAT
C1
C2   1  1.39508
C3   2  1.40462    1  120.668
C4   3  1.41520    2  119.273      1   -0.01
C5   4  1.40439    3  119.281      2   0.009
C6   5  1.39506    4  120.677      3   -0.00
C7   3  1.40434    4  119.278      5 179.995
C8   7  1.39511    3  120.677      4   0.014
C9   8  1.39170    7  120.049      3   -0.01
C10  9  1.39515    8  120.044      7   0.005
O11  10 1.36579    4  122.668      3 -179.92
O12  5  1.36600    4  122.677      3 -
H16  6  1.08683    5  120.441      12   -0.01
H17  8  1.08620    7  119.932      3 179.989
H18  1  1.08618    2  119.938      3 -179.99
H19  11 0.97238    10  109.686     4 179.980
H20  12 0.96878    5  110.922      4   0.107
End of z-matrix

Even though the basis set name is a s same as the basis_library in Openmolcas it shows the error basis set does not exist.
pasted the error below

ERROR: The requested basis set label: C.6-311GPP.....                ###
 ###    was not found in basis library: /usr/share/openmolcas/basis_library/6-311GPP

Kindly suggest a reason and solution.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Error showing that basis set does not exixt.

The name of the basis set is 6-311G**, not 6-311GPP. The latter is the filename (which is declared in trans.tbl, or something like that).