diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..db05a7ee --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.29 + 1 1 A_1 1 1 B_1 6.10 + 1 1 A_1 3 1 A_2 5.91 + 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..61f47f2c --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.16 + 1 1 A_1 1 1 B_1 6.29 + 1 1 A_1 3 1 A_2 5.80 + 1 1 A_1 3 1 B_1 5.93 diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cd4b6705 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.19 + 1 1 A_1 1 1 B_1 6.24 + 1 1 A_1 3 1 A_2 5.82 + 1 1 A_1 3 1 B_1 5.88 diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d543ada2 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.29 + 1 1 A_1 1 1 B_1 6.10 + 1 1 A_1 3 1 A_2 5.90 + 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..352579be --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.29 + 1 1 A_1 1 1 B_1 6.10 + 1 1 A_1 3 1 A_2 5.90 + 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8fdc86c0 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.18 + 1 1 A_1 1 1 B_1 6.24 + 1 1 A_1 3 1 A_2 5.81 + 1 1 A_1 3 1 B_1 5.88 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..844effbc --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.29 + 1 1 A_1 1 1 B_1 6.10 + 1 1 A_1 3 1 A_2 5.90 + 1 1 A_1 3 1 B_1 5.75 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..be01b97a --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.15 + 1 1 A_1 1 1 B_1 6.29 + 1 1 A_1 3 1 A_2 5.79 + 1 1 A_1 3 1 B_1 5.93 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3971fbbc --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.18 + 1 1 A_1 1 1 B_1 6.24 + 1 1 A_1 3 1 A_2 5.81 + 1 1 A_1 3 1 B_1 5.88 \ No newline at end of file diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..97f6c54c --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.29 + 1 1 A_1 1 1 B_1 6.10 + 1 1 A_1 3 1 A_2 5.90 + 1 1 A_1 3 1 B_1 5.75 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..35d4b401 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : exFCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.15 + 1 1 A_1 1 1 B_1 6.29 + 1 1 A_1 3 1 A_2 5.79 + 1 1 A_1 3 1 B_1 5.93 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..671fe93b --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.18 + 1 1 A_1 1 1 B_1 6.24 + 1 1 A_1 3 1 A_2 5.81 + 1 1 A_1 3 1 B_1 5.89 diff --git a/static/data/abs/hydrogen_sulfide_exp.dat b/static/data/abs/hydrogen_sulfide_exp.dat new file mode 100644 index 00000000..c700ff7d --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_exp.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen sulfide +# Comment : Absorption energies of the hydrogen sulfide molecule from experimental datas +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 B_1 6.24