echo title "Test TPSSH" start tpssh geometry H -1.62522691 0.82336660 -0.41716581 N -1.18023841 -0.07061179 -0.42251903 C 0.19940157 0.03911263 -0.37821942 H 0.77252807 -0.11338046 -1.30706692 F 0.87977314 -0.05004215 0.77235361 end basis cartesian C library 6-31g* N library 6-31g* F library 6-31g* H library 6-31g end dft xc xctpssh grid xfine vectors atomic end task dft dft mult 1 odft xc xctpssh grid xfine vectors atomic end task dft dft mult 3 odft xc xctpssh grid xfine vectors atomic end task dft