update samples

samples/adc1/input.dat

@@ -1,4 +1,4 @@
-#! ADC/6-31G** on H2O
+#! ADC(2)/6-31G** on H2O using builtin ADC module
 
 molecule h2o {
     O
@@ -15,4 +15,4 @@ set {
 }
 
 ref_energy = -76.22243196371332 
-adc_energy = energy('adc')
+adc_energy = energy('adc(2)')

samples/adc1/test.in

@@ -1,4 +1,4 @@
-#! ADC/6-31G** on H2O
+#! ADC(2)/6-31G** on H2O using builtin ADC module
 
 molecule h2o {
     O
@@ -15,5 +15,5 @@ set {
 }
 
 ref_energy = -76.22243196371332 
-adc_energy = energy('adc')
-compare_values(ref_energy, adc_energy, 7, "ADC GS energy")                            #TEST
+adc_energy = energy('adc(2)')
+compare_values(ref_energy, adc_energy, 7, "ADC(2) GS energy")                            #TEST

samples/adc2/input.dat

@@ -1,4 +1,4 @@
-#! ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
+#! ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
 
 molecule h2ox2 {
    o                               0.000000    0.000000    0.118621
@@ -18,4 +18,4 @@ set {
 }
 
 ref_energy = -152.52670794053822
-adc_energy = energy('adc')
+adc_energy = energy('adc(2)')

samples/adc2/test.in

@@ -1,4 +1,4 @@
-#! ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
+#! ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
 
 molecule h2ox2 {
    o                               0.000000    0.000000    0.118621
@@ -18,5 +18,5 @@ set {
 }
 
 ref_energy = -152.52670794053822
-adc_energy = energy('adc')
-compare_values(ref_energy, adc_energy, 7, "ADC GS energy")                            #TEST
+adc_energy = energy('adc(2)')
+compare_values(ref_energy, adc_energy, 7, "ADC(2) GS energy")                            #TEST

samples/adcc/cn-adc1/input.dat

@@ -0,0 +1,21 @@
+#! UADC(1)/cc-pvdz calculation of 4 states for the cyanide radical
+
+molecule cn {
+    0 2
+    C 0 0 0
+    N 0 0 2.2143810738114829
+    symmetry c1
+    units au
+}
+
+set {
+    reference uhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [4]
+}
+
+# Run calculation of excitation energies and properties
+energy_adc, wfn = properties('adc(1)', properties=["oscillator_strength", "dipole"],
+                             return_wfn=True)
+

samples/adcc/cn-adc1/test.in

@@ -0,0 +1,32 @@
+#! UADC(1)/cc-pvdz calculation of 4 states for the cyanide radical
+
+molecule cn {
+    0 2
+    C 0 0 0
+    N 0 0 2.2143810738114829
+    symmetry c1
+    units au
+}
+
+set {
+    reference uhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [4]
+}
+
+# Run calculation of excitation energies and properties
+energy_adc, wfn = properties('adc(1)', properties=["oscillator_strength", "dipole"],
+                             return_wfn=True)
+
+ref_gs = -92.21289215243166                                                                #TEST
+ref_energies = [0.1597543246960989, 0.15975432469610037, 0.2391697500304988,               #TEST
+                0.2744917588674049]                                                        #TEST
+ref_oscillator = [0.007747129119166235, 0.007747129119166262, 3.8625889729943975e-06,      #TEST
+                  4.999193313301502e-10]                                                   #TEST
+compare_values(ref_gs, energy_adc, 6, "ADC(1) GS energy")                                  #TEST
+compare_arrays(np.array([ref_energies]).T, wfn.variable("ADC(1) excitation energies").np,  #TEST
+               1e-5, "ADC(1) excitation energies")                                         #TEST
+compare_arrays(np.array([ref_oscillator]).T,                                               #TEST
+               wfn.variable("ADC(1) oscillator strengths (LEN)").np,                       #TEST
+               5e-5, "ADC(1) oscillator strengts (LEN)")                                   #TEST

samples/adcc/cn-adc2/input.dat

@@ -0,0 +1,21 @@
+#! UADC(2)/cc-pvdz calculation of 5 states for the cyanide radical
+
+molecule cn {
+    0 2
+    C 0 0 0
+    N 0 0 2.2143810738114829
+    symmetry c1
+    units au
+}
+
+set {
+    reference uhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [6]
+}
+
+# Run calculation of excitation energies and properties
+energy_adc, wfn = properties('adc(2)', properties=["oscillator_strength", "dipole"],
+                             return_wfn=True)
+

samples/adcc/cn-adc2/test.in

@@ -0,0 +1,32 @@
+#! UADC(2)/cc-pvdz calculation of 5 states for the cyanide radical
+
+molecule cn {
+    0 2
+    C 0 0 0
+    N 0 0 2.2143810738114829
+    symmetry c1
+    units au
+}
+
+set {
+    reference uhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [6]
+}
+
+# Run calculation of excitation energies and properties
+energy_adc, wfn = properties('adc(2)', properties=["oscillator_strength", "dipole"],
+                             return_wfn=True)
+
+ref_gs = -92.4393443893764                                                                 #TEST
+ref_energies = [0.07889574351228804, 0.0788957435122895, 0.14056160788035324,              #TEST
+                0.2539287082339503, 0.2836725608233926, 0.28367256082786113]               #TEST
+ref_oscillator = [0.004008231200836354, 0.004008231200823993, 0.022197876310421312,        #TEST
+                  0.0062467660198593546, 0.003470352994081789, 0.0034703530350731608]      #TEST
+compare_values(ref_gs, energy_adc, 6, "ADC(2) GS energy")                                  #TEST
+compare_arrays(np.array([ref_energies]).T, wfn.variable("ADC(2) excitation energies").np,  #TEST
+               1e-5, "ADC(2) excitation energies")                                         #TEST
+compare_arrays(np.array([ref_oscillator]).T,                                               #TEST
+               wfn.variable("ADC(2) oscillator strengths (LEN)").np,                       #TEST
+               5e-5, "ADC(2) oscillator strengts (LEN)")                                   #TEST

samples/adcc/formaldehyde-pe-adc2/input.dat

@@ -0,0 +1,29 @@
+#! PE-ADC(2)/cc-pvdz formaldehyde in presence of 6 water molecules
+#! Reference data from Q-Chem calculation
+
+molecule formaldehyde {
+    C 2.0092420208996 3.8300915804899 0.8199294419789
+    O 2.1078857690998 2.0406638776593 2.1812021228452
+    H 2.0682421748693 5.7438044586615 1.5798996515014
+    H 1.8588483602149 3.6361694243085 -1.2192956060942
+    symmetry c1
+    units au
+    no_reorient
+    no_com
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    roots_per_irrep [5]
+    qc_module adcc
+    pe true
+}
+
+set pe {
+ potfile fa_6w.pot
+}
+
+# Run computation of ADC(2) plus a few properties
+_, wfn = properties('adc(2)', properties=["oscillator_strength", "dipole"], return_wfn=True)
+

samples/adcc/formaldehyde-pe-adc2/test.in

@@ -0,0 +1,43 @@
+#! PE-ADC(2)/cc-pvdz formaldehyde in presence of 6 water molecules
+#! Reference data from Q-Chem calculation
+
+molecule formaldehyde {
+    C 2.0092420208996 3.8300915804899 0.8199294419789
+    O 2.1078857690998 2.0406638776593 2.1812021228452
+    H 2.0682421748693 5.7438044586615 1.5798996515014
+    H 1.8588483602149 3.6361694243085 -1.2192956060942
+    symmetry c1
+    units au
+    no_reorient
+    no_com
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    roots_per_irrep [5]
+    qc_module adcc
+    pe true
+}
+
+set pe {
+ potfile fa_6w.pot
+}
+
+# Run computation of ADC(2) plus a few properties
+_, wfn = properties('adc(2)', properties=["oscillator_strength", "dipole"], return_wfn=True)
+
+energies_uncorrected = [0.15963251547743104, 0.3125861355885466, 0.36222631191059046,      #TEST
+                        0.37972031238708653, 0.4118959244399415]                           #TEST
+oscillator = [2.0e-06, 0.107304, 0.002257, 0.000664, 0.534128]                             #TEST
+pe_ptlr_correction = [-2.9325959339722013e-05, -0.0002702545175242051,                     #TEST
+                      -9.683446473705203e-05, -0.0001339512804427152,                      #TEST
+                      -0.00270463988662346]                                                #TEST
+pe_ptss_correction =  [-0.0005980584740534286, -0.00275711791912612,                       #TEST
+                       -0.0008560754671915091, -0.0017443433408762471,                     #TEST
+                       -0.0005800145567153289]                                             #TEST
+ref_energies = np.array(energies_uncorrected)                                              #TEST
+ref_energies += np.array(pe_ptlr_correction) + np.array(pe_ptss_correction)                #TEST
+                                                                                           #TEST
+compare_arrays(np.array([ref_energies]).T, wfn.variable("ADC(2) excitation energies").np,  #TEST
+               1e-5, "ADC(2) excitation energies")                                         #TEST

samples/adcc/h2o-adc1/input.dat

@@ -0,0 +1,21 @@
+#! ADC(1)/cc-pvdz calculation of 10 water singlet excited states
+
+molecule h2o {
+    O 0 0 0
+    H 0 0 1.795239827225189
+    H 1.693194615993441 0 -0.599043184453037
+    symmetry c1
+    units au
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [10]
+}
+
+# Run calculation of excitation energies and properties
+energy_adc, wfn = properties('adc(1)', properties=["oscillator_strength", "dipole"],
+                             return_wfn=True)
+

samples/adcc/h2o-adc1/test.in

@@ -0,0 +1,37 @@
+#! ADC(1)/cc-pvdz calculation of 10 water singlet excited states
+
+molecule h2o {
+    O 0 0 0
+    H 0 0 1.795239827225189
+    H 1.693194615993441 0 -0.599043184453037
+    symmetry c1
+    units au
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [10]
+}
+
+# Run calculation of excitation energies and properties
+energy_adc, wfn = properties('adc(1)', properties=["oscillator_strength", "dipole"],
+                             return_wfn=True)
+
+ref_gs = -76.02634896855805                                                                #TEST
+ref_energies = [0.3409089902662787, 0.4070388120498068, 0.4276594659464323,                #TEST
+                0.4935959831287453, 0.5707670987962153, 0.6881208559084108,                #TEST
+                0.8641289359004217, 0.9048263282394078, 0.9811234510427074,                #TEST
+                0.9898250807146332]                                                        #TEST
+ref_oscillator = [0.03088937957937796, 1.0224950564637748e-07, 0.09336443906583415,        #TEST
+                  0.07950139053753319, 0.3105554004320241, 0.11712077503309133,            #TEST
+                  8.186576063665832e-07, 0.08070426614247558, 0.12397520336438952,         #TEST
+                  0.0028151704615164913]                                                   #TEST
+                                                                                           #TEST
+compare_values(ref_gs, energy_adc, 6, "ADC(1) GS energy")                                  #TEST
+compare_arrays(np.array([ref_energies]).T, wfn.variable("ADC(1) excitation energies").np,  #TEST
+               1e-5, "ADC(1) excitation energies")                                         #TEST
+compare_arrays(np.array([ref_oscillator]).T,                                               #TEST
+               wfn.variable("ADC(1) oscillator strengths (LEN)").np,                       #TEST
+               5e-5, "ADC(1) oscillator strengts (LEN)")                                   #TEST

samples/adcc/h2o-adc2-any/input.dat

@@ -0,0 +1,25 @@
+#! ADC(2)/cc-pvdz calculation of 6 states of water of any spin kind
+
+molecule h2o {
+    O 0 0 0
+    H 0 0 1.795239827225189
+    H 1.693194615993441 0 -0.599043184453037
+    symmetry c1
+    units au
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    guess core
+    kind any
+    roots_per_irrep [6]
+    qc_module adcc
+}
+
+# Run normal calculation of excitation energies (no properties)
+energy_adc, wfn = energy('adc(2)', return_wfn=True)
+
+# Alternative: Run computation of properties as well
+properties('adc(2)', properties=["oscillator_strength", "dipole"])
+

samples/adcc/h2o-adc2-any/test.in

@@ -0,0 +1,32 @@
+#! ADC(2)/cc-pvdz calculation of 6 states of water of any spin kind
+
+molecule h2o {
+    O 0 0 0
+    H 0 0 1.795239827225189
+    H 1.693194615993441 0 -0.599043184453037
+    symmetry c1
+    units au
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    guess core
+    kind any
+    roots_per_irrep [6]
+    qc_module adcc
+}
+
+# Run normal calculation of excitation energies (no properties)
+energy_adc, wfn = energy('adc(2)', return_wfn=True)
+
+# Alternative: Run computation of properties as well
+properties('adc(2)', properties=["oscillator_strength", "dipole"])
+
+ref_energies = [0.27449969978867916, 0.2997279806072238, 0.35548936167618955,              #TEST
+                0.36008702152624844, 0.37440555678357285, 0.38631168594719434]             #TEST
+ref_oscillator = [6.554748762473176e-14, 0.028152513792061726, 1.0486149859913024e-13,     #TEST
+                  3.27297414087291e-14, 6.244763708330118e-08, 0.0900289696317968]         #TEST
+                                                                                           #TEST
+compare_arrays(np.array([ref_energies]).T, wfn.variable("ADC(2) excitation energies").np,  #TEST
+               1e-5, "ADC(2) excitation energies")                                         #TEST

samples/adcc/h2o-adc2/input.dat

@@ -0,0 +1,24 @@
+#! ADC(2)/cc-pvdz calculation of 10 water singlet excited states
+
+molecule h2o {
+    O 0 0 0
+    H 0 0 1.795239827225189
+    H 1.693194615993441 0 -0.599043184453037
+    symmetry c1
+    units au
+}
+
+set {
+    reference rhf
+    basis cc-pvdz
+    guess core
+    roots_per_irrep [10]
+    qc_module adcc
+}
+
+# Run normal calculation of excitation energies (no properties)
+energy_adc, wfn = energy('adc(2)', return_wfn=True)
+
+# Alternative: Run computation of properties as well
+properties('adc(2)', properties=["oscillator_strength", "dipole"])
+