Note

No recompile of the PSI program is necessary for changes made to files in $PSIDATADIR, including those described below.

User-Defined Basis Sets

There are three routes by which a basis set in G94 format can be introduced to PSI4’s notice.

(1) Install new basis set file into PSI4 basis library.

Copy the basis set definitions for all elements into a blank file. Exclamation points denote comments. As the first line of the file, add the word spherical or cartesian to indicate whether the basis set will run in (5D/7F) or (6D/10F). Name the file with the name of the basis set and a .gbs extension, after applying the following transformations.

• All letters lowercase
• Replace all * with s
• Replace all + with p
• Replace all ( ) , with _ (underscores replace parentheses and commas)

For example, basis 6-31++G** is stored in psi4/lib/basis/6-31ppgss.gbs, and cc-pV(D+d)Z is stored in psi4/lib/basis/cc-pv_dpd_z.gbs. Only one basis set may be specified per file. Copy the new basis set file into psi4/lib/basis. Request the new basis set in an input file in the usual manner.

set basis new_basis_name

(2) Use new basis set file in arbitrary location.

Copy the basis set definitions for all elements into a blank file. Exclamation points denote comments. As the first line of the file, add the basis set name in brackets. As the second line of the file, add the word spherical or cartesian to indicate whether the basis set will run in (5D/7F) or (6D/10F). The combination of [basis name], PUREAM value, and element basis set specifications forms a section, like the one shown below. Multiple basis sets can be specified in the same file by adding additional sections to the file. Specify the location of the new basis set file in a PSI4 input file with the command basis file path/to/basis.file, where the path can be either relative or absolute.

[ sto-3g ]
cartesian
****
H     0
S   3   1.00
      3.42525091             0.15432897
      0.62391373             0.53532814
      0.16885540             0.44463454
****
O     0
S   3   1.00
    130.7093200              0.15432897
     23.8088610              0.53532814
      6.4436083              0.44463454
SP   3   1.00
      5.0331513             -0.09996723             0.15591627
      1.1695961              0.39951283             0.60768372
      0.3803890              0.70011547             0.39195739
****

Request the new basis set in an input file in the usual manner.

set basis new_basis_name

(3) Include new basis set in input file.

Construct for a basis set a section like the one above that includes [basis name], PUREAM value, and element basis set specifications. Hash signs denote comments. Copy the section into a PSI4 input file and surround it with the command basis {...}, as shown below. Multiple basis sets can be specified by adding additional sections within the surrounding brackets.

basis {
# basis set section like in snippet above goes here
# additional basis set sections follow
}