|
|
|
|
LRI_OVERLAP_MATRIX {Keyword} |
|
Specifies whether to calculate the inverse or the pseudoinverse of the overlap matrix
of the auxiliary basis set. Calculating the pseudoinverse is necessary for very large
auxiliary basis sets, but more expensive. Using the pseudoinverse, consistent forces
are not guaranteed yet. |
|
This keyword cannot be repeated
and it expects
precisely one keyword.
|
|
Default value:
INVERSE |
|
List of valid keywords:
-
- AUTOSELECT
- Choose automatically for each pair whether to calculate the inverse or pseudoinverse
based on the condition number of the overlap matrix for each pair. Calculating the
pseudoinverse is much more expensive.
-
- INVERSE
- Calculate inverse of the overlap matrix.
-
- PSEUDO_INVERSE_DIAG
- Calculate the pseudoinverse of the overlap matrix by prior diagonalization.
-
- PSEUDO_INVERSE_SVD
- Calculate the pseuodinverse of the overlap matrix using singular value decomposition.
|