diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp index 6060471..cf4e637 100644 --- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp +++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp @@ -8,8 +8,8 @@ $SCF DIIS=.TRUE. $END $SCF SOSCF=.FALSE. $END $STATPT NSTEP=100 OPTTOL=1D-7 $END - $DFT NRAD=300 NLEB=974 $END - $TDDFT NRAD=300 NLEB=974 NSTATE=2 $END + $DFT NRAD=500 NLEB=974 $END + $TDDFT NRAD=500 NLEB=974 NSTATE=2 $END $DATA Berillium atom C1 diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json index 40d7dd8..aa82fff 100644 --- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json +++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json @@ -12,7 +12,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "ONE ELECTRON ENERGY", - "value": "-19.1060717378", + "value": "-19.1133364770", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -20,7 +20,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TWO ELECTRON ENERGY", - "value": "4.4293903650", + "value": "4.4377578157", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -36,7 +36,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL ENERGY", - "value": "-14.6766813728", + "value": "-14.6755786613", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -52,7 +52,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "ELECTRON-ELECTRON POTENTIAL ENERGY", - "value": "4.4293903650", + "value": "4.4377578157", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -60,7 +60,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "NUCLEUS-ELECTRON POTENTIAL ENERGY", - "value": "-33.6945167869", + "value": "-33.7026423023", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -68,7 +68,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL POTENTIAL ENERGY", - "value": "-29.2651264219", + "value": "-29.2648844866", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -76,7 +76,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "TOTAL KINETIC ENERGY", - "value": "14.5884450491", + "value": "14.5893058252", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -84,7 +84,7 @@ { "header": "WAVEFUNCTION PROPERTIES", "name": "VIRIAL RATIO (V/T)", - "value": "2.0060483707", + "value": "2.0059134298", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -92,7 +92,7 @@ { "header": "SELF-CONSISTENT FIELD ENERGY", "name": "FINAL SCF ENERGY", - "value": "-14.6766813728", + "value": "-14.6755786613", "type": "float", "precision": 10, "tolerance": 7.5e-07 @@ -100,7 +100,7 @@ { "header": "STATE ENERGIES", "name": "ENERGY : STATE -2", - "value": "4.780368", + "value": "7.484229", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -108,7 +108,7 @@ { "header": "STATE ENERGIES", "name": "ENERGY : STATE -1", - "value": "4.780368", + "value": "7.484230", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -124,7 +124,7 @@ { "header": "TDDFT", "name": "ENERGY : TRANSITION 1", - "value": "4.780368", + "value": "7.484229", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -132,7 +132,7 @@ { "header": "TDDFT", "name": "ENERGY : TRANSITION 2", - "value": "4.780368", + "value": "7.484230", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -140,7 +140,7 @@ { "header": "TDDFT", "name": "OSCILLATOR STRENGTH : TRANSITION 1", - "value": "0.418528", + "value": "0.132934", "type": "float", "precision": 6, "tolerance": 0.0005 @@ -148,7 +148,7 @@ { "header": "TDDFT", "name": "OSCILLATOR STRENGTH : TRANSITION 2", - "value": "0.418528", + "value": "0.132934", "type": "float", "precision": 6, "tolerance": 0.0005