In Spartan it is possible to use other basis sets,
and even build your own basis set.
The steps are, in brief:
The remainder of the file should be recognizable to those who are familiar with the gaussian basis sets. The best way to understand this is to examine a sample file.
----- Begin Sample Basis File -----
S 2 1.0
S 2 1.0
SP 2 1.0
49.9810 0.0494720 0.511541
8.89659 0.9637820 0.612820
----- End Sample Basis File -----
Each atom section begins with a line containing the atomic symbol and is terminated by a line of 4 asterisks (****). The atomic symbol is followed by a set of lines for each atomic shell. The first line of each shell consists of 3 parts;
This should either be your "$HOME" directory or the .../auxdir/basis/ directory. This file name must be in all capital letters.
|GBASIS=FILENAME.BASIS||to give the basis set file name|
|PURECART=gfd||Controls the use of either pure or Cartesian basis function for g, f and d shells, respectively. 1 indicates pure and 2 Cartesian. PURECART=112 is a common options to make the d orbitals Cartesian, but g and f pure.|
|It is possible the default wavefunction guess does not work well with your basis set. One of these might work better.|
|ECP=GEN||Required if defining your own ECP.|
Note: You may also have add the IGNORESYMMETRY keyword. Symmetry often fails (with messages like "NOSasy bad") for many basis sets.
Note that this is an advanced and unsupported feature. You may get a number of errors, some due to simple mistakes in the options or basis set file. Some due to numerical problems due to our computational programs not being optimized for your basis set. When something bad happens make sure to examine the entire verbose output (as well as the standard terse output) for clues as to what went wrong. Typically the error message at the end of the file is misleading and you may have to page up toward the beginning of the file to see the first printed error.
Last modified: Fri May 13 21:58:49 GMT 2016