diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index f2d9cad..aeeea79 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -27,6 +27,7 @@ repos: ^Gaussian| ^io| ^Jaguar| + ^method| ^Molcas| ^Molpro| ^MOPAC| diff --git a/method/volume/NH3.mo4a.cube b/method/volume/NH3.mo4a.cube new file mode 100644 index 0000000..4037e46 --- /dev/null +++ b/method/volume/NH3.mo4a.cube @@ -0,0 +1,37 @@ +Cube data generated by ORCA +Molecular orbital 4 of operator 0 + -4 -8.455950 -8.005440 -7.127636 + 5 4.263665 0.000000 0.000000 + 5 0.000000 4.192262 0.000000 + 5 0.000000 0.000000 3.679694 + 7 7.000000 0.000000 -0.000000 -0.127636 + 1 1.000000 1.598711 -0.758169 0.591141 + 1 1.000000 -0.142762 1.763609 0.591141 + 1 1.000000 -1.455950 -1.005440 0.591141 + 1 4 + -2.97850E-10 -2.56949E-08 -1.36977E-07 -4.45816E-08 -8.89163E-10 + -1.94451E-08 -1.63498E-06 -9.50466E-06 -3.18427E-06 -6.26082E-08 + -3.15565E-08 -2.38335E-06 -1.91202E-05 -6.91571E-06 -1.30499E-07 + -3.88106E-09 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