diff --git a/output/h2_qchem_first_excitation_tddft.txt b/output/h2_qchem_first_excitation_tddft.txt new file mode 100644 index 0000000..3030023 --- /dev/null +++ b/output/h2_qchem_first_excitation_tddft.txt @@ -0,0 +1,51 @@ +13.9115 +12.4314 +10.9697 +9.5466 +8.1872 +6.9149 +5.7453 +4.6853 +3.7342 +2.8867 +2.1346 +1.4690 +0.8804 +0.3601 +-0.1002 +-0.5079 +-0.8693 +-1.1904 +-1.4759 +-1.7305 +-1.9577 +-2.1610 +-2.3432 +-2.5068 +-2.6540 +-2.7868 +-2.9066 +-3.0151 +-3.1134 +-3.2027 +-3.2839 +-3.3578 +-3.4252 +-3.4867 +-3.5430 +-3.5945 +-3.6417 +-3.6850 +-3.7247 +-3.7612 +-3.7948 +-3.8259 +-3.8546 +-3.8811 +-3.9057 +-3.9285 +-3.9498 +-3.9693 +-3.9877 +-4.0049 +-4.0211