Skip to content

Commit

Permalink
Add citations to auxiliary basis generation
Browse files Browse the repository at this point in the history
  • Loading branch information
susilehtola committed Sep 29, 2023
1 parent e020779 commit 2f6ddc9
Showing 1 changed file with 3 additions and 0 deletions.
3 changes: 3 additions & 0 deletions src/basistool/main.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -362,6 +362,7 @@ int main_guarded(int argc, char **argv) {
} else {
printf("Contracting auxiliary basis set with threshold %e\n",threshold);
}
printf("See J. Chem. Theory Comput. 19, 6242 (2023). DOI: 10.1021/acs.jctc.3c00670\n");

// Loop over elements in the auxiliary basis set
std::vector<ElementBasisSet> auxelements(auxbas.get_elements());
Expand Down Expand Up @@ -696,6 +697,7 @@ int main_guarded(int argc, char **argv) {
printf("\nUsage: %s orbbas.gbs dropaux_yang auxbas.gbs linc truncauxbas.gbs\n",argv[0]);
return 1;
}
printf("Dropping high-angular momentum functions with the scheme of Yang et al.\nSee J. Chem. Theory Comput. 19, 6242 (2023). DOI: 10.1021/acs.jctc.3c00670\n");

std::string auxfile(argv[3]);
int linc(atoi(argv[4]));
Expand Down Expand Up @@ -735,6 +737,7 @@ int main_guarded(int argc, char **argv) {
printf("\nUsage: %s orbbas.gbs dropaux auxbas.gbs linc truncauxbas.gbs\n",argv[0]);
return 1;
}
printf("Dropping high-angular momentum functions.\nSee J. Chem. Theory Comput. 19, 6242 (2023). DOI: 10.1021/acs.jctc.3c00670\n");

std::string auxfile(argv[3]);
int linc(atoi(argv[4]));
Expand Down

0 comments on commit 2f6ddc9

Please sign in to comment.