Added basis-set name to output printing.

CrawfordGroup · May 19, 2024 · 8fd23ab · 8fd23ab
1 parent ecf154c
commit 8fd23ab
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/magpy/normal.py b/magpy/normal.py
@@ -30,6 +30,7 @@ def normal(molecule, method='HF', r_disp=0.001, f_disp=0.0001, b_disp=0.0001, **
         print("IR and VCD Spectra Computation")
         print("==============================")
         print(f"    Method = {method:s}")
+        print(f"    Basis Set = {psi4.core.BasisSet.build(molecule).name():s}")
         print(f"    parallel = {parallel}")
         if parallel is True:
             print(f"    num_procs = {num_procs:d}")