diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bd72f4b7 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0bc83589 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.89 diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..018cdb22 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.84 diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1e8ce59b --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f59b771e --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9e405ef2 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.84 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1ef14fa0 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.81 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ab12bb97 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.88 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d25d33c9 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.83 \ No newline at end of file diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5cbe7327 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4f71634d --- /dev/null +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.88 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7cad53b9 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.84