diff --git a/QA/tests/tce_vdw/tce_argon_imaginary.nw b/QA/tests/tce_vdw/tce_argon_imaginary.nw new file mode 100644 index 0000000000..79972b9f5c --- /dev/null +++ b/QA/tests/tce_vdw/tce_argon_imaginary.nw @@ -0,0 +1,177 @@ +echo + +start tce_argon_imaginary + +memory stack 600 mb heap 100 mb global 1200 mb + +permanent_dir /home/jeff/scratch/nwchem +scratch_dir /home/jeff/scratch/nwchem + +geometry units bohr + symmetry d2h + Ar 0.0 0.0 0.0 +end + +basis "dadz" spherical + * library d-aug-cc-pvdz +end + +basis "qaqz" spherical + Ar S + 950600.00000 0.22754500000E-04 -0.64620100000E-05 0.20205600000E-05 + 142300.00000 0.17694500000E-03 -0.50234600000E-04 0.15685100000E-04 + 32360.000000 0.93128200000E-03 -0.26480400000E-03 0.82861700000E-04 + 9145.0000000 0.39286000000E-02 -0.11189500000E-02 0.34926400000E-03 + 2970.0000000 0.14206400000E-01 -0.40827600000E-02 0.12797600000E-02 + 1064.0000000 0.44811400000E-01 -0.13121600000E-01 0.41036500000E-02 + 410.80000000 0.12100100000 -0.37285500000E-01 0.11778900000E-01 + 168.00000000 0.26057900000 -0.89470900000E-01 0.28386800000E-01 + 71.990000000 0.38136400000 -0.16805400000 0.55240600000E-01 + 31.670000000 0.27605800000 -0.17959400000 0.60749200000E-01 + 12.890000000 0.50517900000E-01 0.10295300000 -0.36201200000E-01 + 5.9290000000 -0.35986600000E-02 0.56263000000 -0.27539800000 + 2.6780000000 0.21879800000E-02 0.45035500000 -0.36284500000 + Ar S + 0.94160000000 1.0000000000 + Ar S + 0.42390000000 1.0000000000 + Ar S + 0.17140000000 1.0000000000 + Ar S + 0.61000000000E-01 1.0000000000 + Ar S + 0.021709451575 1.0000000000 + Ar S + 0.007726234225 1.0000000000 + Ar S + 0.002749709963 1.0000000000 + Ar P + 1890.0000000 0.49575200000E-03 -0.13886300000E-03 + 447.80000000 0.42517200000E-02 -0.11887000000E-02 + 144.60000000 0.22327700000E-01 -0.63255300000E-02 + 54.460000000 0.83087800000E-01 -0.23881300000E-01 + 22.510000000 0.21711000000 -0.64923800000E-01 + 9.7740000000 0.37450700000 -0.11544400000 + 4.3680000000 0.36644500000 -0.12365100000 + 1.9590000000 0.12924500000 0.64905500000E-01 + Ar P + 0.82600000000 1.0000000000 + Ar P + 0.32970000000 1.0000000000 + Ar P + 0.12420000000 1.0000000000 + Ar P + 0.43500000000E-01 1.0000000000 + Ar P + 0.015235507246 1.0000000000 + Ar P + 0.005336107610 1.0000000000 + Ar P + 0.001868926579 1.0000000000 + Ar D + 0.31100000000 1.0000000000 + Ar D + 0.76300000000 1.0000000000 + Ar D + 1.8730000000 1.0000000000 + Ar D + 0.11600000000 1.0000000000 + Ar D + 0.043266881029 1.0000000000 + Ar D + 0.016138129258 1.0000000000 + Ar D + 0.006019366540 1.0000000000 + Ar F + 0.54300000000 1.0000000000 + Ar F + 1.3250000000 1.0000000000 + Ar F + 0.29400000000 1.0000000000 + Ar F + 0.159182320442 1.0000000000 + Ar F + 0.086187112725 1.0000000000 + Ar F + 0.046664845564 1.0000000000 + Ar G + 1.0070000000 1.0000000000 + Ar G + 0.45900000000 1.0000000000 + Ar G + 0.209216484608 1.0000000000 + Ar G + 0.095362826648 1.0000000000 + Ar G + 0.043467266566 1.0000000000 +end + +set "ao basis" "qaqz" + +scf + singlet + rhf + thresh 1e-9 + semidirect memsize 50000000 filesize 0 +# vectors input atomic output Ar_scf_q-aug-cc-pvqz.movecs + vectors input Ar_scf_q-aug-cc-pvqz.movecs +end + +tce + freeze atomic + ccsd + thresh 1e-7 + io ga + 2eorb + 2emet 5 + idiskx 1 + tilesize 32 + attilesize 32 + diis 6 + diis2 6 + diis3 6 + lshift 0.0 + lshift2 0.0 + lshift3 0.0 +end + +#set tce:lineresp T +#set tce:respaxis T F F +#set tce:afreq 0.0 + +#set tce:read_integrals T T T F F +#set tce:save_integrals F F F F F +#set tce:save_integrals T T T F F + +#set tce:read_t T T F F +#set tce:save_t F F F F +#set tce:save_t T T F F + +#set tce:read_l T T F F +#set tce:save_l F F F F +#set tce:save_l T T F F + +#set tce:read_tr T T F F +#set tce:save_tr F F F F +#set tce:save_tr T T F F + +#task tce energy + +set tce:lineresp F +set tce:imagresp T +set tce:respaxis T F F +set tce:ifreq 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.2 2.4 2.6 2.8 3.0 3.5 4.0 5.0 6.0 8.0 10.0 20.0 30.0 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0 10000.0 + +set tce:read_integrals T T T F F +set tce:save_integrals F F F F F + +set tce:read_t T T F F +set tce:save_t F F F F + +set tce:read_l T T F F +set tce:save_l F F F F + +set tce:read_tr T T F F +set tce:save_tr T T F F + +task tce energy diff --git a/QA/tests/tce_vdw/tce_helium_imaginary.nw b/QA/tests/tce_vdw/tce_helium_imaginary.nw new file mode 100644 index 0000000000..aab2d0d298 --- /dev/null +++ b/QA/tests/tce_vdw/tce_helium_imaginary.nw @@ -0,0 +1,127 @@ +echo + +start tce_helium_imaginary + +memory stack 900 mb heap 100 mb global 900 mb + +permanent_dir /home/jeff/scratch/nwchem +scratch_dir /home/jeff/scratch/nwchem + +geometry units bohr + symmetry d2h + He 0.0 0.0 0.0 +end + +basis "dadz" spherical + * library d-aug-cc-pvdz +end + +basis "daqz" spherical + * library d-aug-cc-pvqz +end + +basis "qaqz" spherical +#BASIS SET: (9s,5p,4d,3f) -> [6s,5p,4d,3f] +He S + 528.5000000 0.0009400 + 79.3100000 0.0072140 + 18.0500000 0.0359750 + 5.0850000 0.1277820 +He S + 1.6090000 1.0000000 +He S + 0.5363000 1.0000000 +He S + 0.1833000 1.0000000 +He S + 0.0481900 1.0000000 +He S + 0.0127000 1.0000000 +He S + 0.0033307792388082 1.0000000 +He S + 0.0008756696754946 1.0000000 +He P + 5.9940000 1.0000000 +He P + 1.7450000 1.0000000 +He P + 0.5600000 1.0000000 +He P + 0.1626000 1.0000000 +He P + 0.0472000 1.0000000 +He P + 0.0137083621683673 1.0000000 +He P + 0.0039803208724581 1.0000000 +He D + 4.2990000 1.0000000 +He D + 1.2230000 1.0000000 +He D + 0.3510000 1.0000000 +He D + 0.1010000 1.0000000 +He D + 0.0289113542627040 1.0000000 +He D + 0.0082975350336951 1.0000000 +He F + 2.6800000 1.0000000 +He F + 0.6906000 1.0000000 +He F + 0.1780000 1.0000000 +He F + 0.0458574745789708 1.0000000 +He F + 0.0118168552030736 1.0000000 +end + +set "ao basis" "qaqz" + +scf + singlet + rhf + thresh 1e-9 + semidirect memsize 50000000 filesize 0 +end + +tce + ccsd + io ga + 2eorb + 2emet 13 + tilesize 32 + attilesize 32 + thresh 1e-12 + maxiter 100 + diis 10 + diis2 10 + diis3 10 +end + +set tce:printtol 1e-1 +set tce:respaxis T F F + +set tce:lineresp T +set tce:guess_lr_real T + +#task tce energy + +set tce:lineresp F +set tce:imagresp T +set tce:ifreqauto F +#set tce:inumfreq 10 +set tce:ifreq 0.00000 0.01000 0.10000 0.20000 0.30000 0.40000 0.50000 0.60000 0.70000 0.80000 0.90000 1.00000 1.50000 2.00000 3.00000 4.00000 4.50000 5.00000 7.50000 10.00000 20.00000 30.00000 40.00000 50.00000 100.00000 + +set tce:guess_ir_real T +set tce:guess_ir_imag T +set tce:cc_ir_alg 1 + +#task tce energy + +set tce:cc_ir_alg 2 + +task tce energy diff --git a/QA/tests/tce_vdw/tce_krypton_imaginary.nw b/QA/tests/tce_vdw/tce_krypton_imaginary.nw new file mode 100644 index 0000000000..e3b7dbc863 --- /dev/null +++ b/QA/tests/tce_vdw/tce_krypton_imaginary.nw @@ -0,0 +1,189 @@ +echo + +start tce_krypton_imaginary + +memory stack 500 mb heap 100 mb global 1200 mb noverify + +permanent_dir /home/jeff/scratch/nwchem +scratch_dir /home/jeff/scratch/nwchem + +geometry units bohr + symmetry d2h + Kr 0.0 0.0 0.0 +end + +basis "dadz" spherical + * library d-aug-cc-pvdz +end + +basis "qaqz" spherical + Kr S + 18226108.000 0.32000000000E-05 -0.10000000000E-05 0.40000000000E-06 -0.10000000000E-06 + 2728802.5000 0.25200000000E-04 -0.79000000000E-05 0.32000000000E-05 -0.10000000000E-05 + 620997.71000 0.13280000000E-03 -0.41800000000E-04 0.16800000000E-04 -0.53000000000E-05 + 175899.58000 0.56070000000E-03 -0.17660000000E-03 0.70900000000E-04 -0.22600000000E-04 + 57387.497000 0.20401000000E-02 -0.64340000000E-03 0.25820000000E-03 -0.82300000000E-04 + 20717.181000 0.66235000000E-02 -0.20999000000E-02 0.84330000000E-03 -0.26840000000E-03 + 8078.8899000 0.19499600000E-01 -0.62453000000E-02 0.25115000000E-02 -0.80140000000E-03 + 3349.5170000 0.51936400000E-01 -0.17080400000E-01 0.68921000000E-02 -0.21937000000E-02 + 1459.7812000 0.12211660000 -0.42381500000E-01 0.17222000000E-01 -0.55074000000E-02 + 662.89391000 0.23836530000 -0.92867900000E-01 0.38315900000E-01 -0.12226600000E-01 + 311.39215000 0.34070510000 -0.16573900000 0.70543800000E-01 -0.22761700000E-01 + 149.93751000 0.27928550000 -0.19550880000 0.88071700000E-01 -0.28360600000E-01 + 72.498249000 0.84099200000E-01 -0.16409000000E-02 0.63280000000E-03 -0.75650000000E-03 + 35.569354000 0.25042000000E-02 0.45300710000 -0.28810650000 0.10013650000 + 17.766633000 0.13574000000E-02 0.53707510000 -0.50497970000 0.18153320000 + 8.7123830000 -0.65910000000E-03 0.15289710000 -0.26777300000E-01 0.11186700000E-01 + 4.1449710000 0.27010000000E-03 0.57411000000E-02 0.70987180000 -0.35758430000 + 1.9696490000 -0.14360000000E-03 0.17414000000E-02 0.51580200000 -0.45723050000 + Kr S + 0.67995200000 1.0000000000 + Kr S + 0.32450200000 1.0000000000 + Kr S + 0.13744100000 1.0000000000 + Kr S + 0.0503880000 1.0000000000 + Kr S + 0.0184730214 1.0000000000 + Kr S + 0.0067724958 1.0000000000 + Kr S + 0.0024829019 1.0000000000 + Kr P + 28600.831000 0.60500000000E-04 -0.24600000000E-04 0.67000000000E-05 + 6770.9912000 0.53780000000E-03 -0.21920000000E-03 0.59600000000E-04 + 2199.0489000 0.30934000000E-02 -0.12628000000E-02 0.34320000000E-03 + 841.17957000 0.13515000000E-01 -0.55756000000E-02 0.15190000000E-02 + 356.76633000 0.47095900000E-01 -0.19754600000E-01 0.53881000000E-02 + 162.63620000 0.12962000000 -0.56448800000E-01 0.15493500000E-01 + 77.966035000 0.26611080000 -0.12149230000 0.33517600000E-01 + 38.661489000 0.36780580000 -0.17949070000 0.50191100000E-01 + 19.576791000 0.27403720000 -0.96231400000E-01 0.24455000000E-01 + 9.7917610000 0.78711300000E-01 0.21631900000 -0.75295300000E-01 + 4.8353830000 0.49842000000E-02 0.48997210000 -0.17605340000 + 2.3681250000 0.12267000000E-02 0.37267580000 -0.15707240000 + 1.0899960000 -0.24480000000E-03 0.75008800000E-01 0.13045790000 + Kr P + 0.50458800000 1.0000000000 + Kr P + 0.21845500000 1.0000000000 + Kr P + 0.0899590000 1.0000000000 + Kr P + 0.0344570000 1.0000000000 + Kr P + 0.0131980663 1.0000000000 + Kr P + 0.0050552559 1.0000000000 + Kr P + 0.0019363149 1.0000000000 + Kr D + 1437.7792000 0.11080000000E-03 + 434.26846000 0.10828000000E-02 + 168.92699000 0.64065000000E-02 + 74.777535000 0.26237900000E-01 + 35.516024000 0.78823500000E-01 + 17.671051000 0.17706770000 + 9.0046110000 0.28396220000 + 4.5947730000 0.32947020000 + 2.3264860000 0.25890010000 + Kr D + 1.1332470000 1.0000000000 + Kr D + 0.48130700000 1.0000000000 + Kr D + 0.20530000000 1.0000000000 + Kr D + 0.103900000000 1.0000000000 + Kr D + 0.052582610813 1.0000000000 + Kr D + 0.026611462560 1.0000000000 + Kr D + 0.013467759181 1.0000000000 + Kr F + 0.41300000000 1.0000000000 + Kr F + 0.95570000000 1.0000000000 + Kr F + 0.225600000000 1.0000000000 + Kr F + 0.123233317191 1.0000000000 + Kr F + 0.067315826534 1.0000000000 + Kr F + 0.036771066504 1.0000000000 + Kr G + 0.73950000000 1.0000000000 + Kr G + 0.359000000000 1.0000000000 + Kr G + 0.174281271129 1.0000000000 + Kr G + 0.084607135004 1.0000000000 + Kr G + 0.041073646337 1.0000000000 +end + +set "ao basis" "qaqz" + +scf + singlet + rhf + thresh 1e-9 + semidirect memsize 50000000 filesize 0 +# vectors input atomic output Kr_scf_q-aug-cc-pvqz.movecs + vectors input Kr_scf_q-aug-cc-pvqz.movecs +end + +tce + freeze atomic + ccsd + thresh 1e-7 + io ga + 2eorb + 2emet 5 + idiskx 1 + tilesize 32 + attilesize 32 + diis 6 + diis2 6 + diis3 6 + lshift 0.0 + lshift2 0.0 + lshift3 0.0 +end + +set tce:lineresp T +set tce:respaxis T F F +set tce:afreq 0.0 + +set tce:save_integrals T T T F F +set tce:save_t T T F F +set tce:save_l T T F F +set tce:save_tr T T F F + +#task tce energy + +set tce:lineresp F +set tce:imagresp T +set tce:respaxis T F F +#set tce:ifreq 0.00001 0.01 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.2 2.4 2.6 2.8 3.0 3.5 4.0 5.0 6.0 8.0 10.0 20.0 30 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0 +#set tce:ifreq 1.7 1.8 1.9 2.0 2.2 2.4 2.6 2.8 3.0 3.5 4.0 5.0 6.0 8.0 10.0 20.0 30 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0 +set tce:ifreq 5.0 6.0 8.0 10.0 20.0 30 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0 + +set tce:read_integrals T T T F F +set tce:save_integrals F F F F F + +set tce:read_t T T F F +set tce:save_t F F F F + +set tce:read_l T T F F +set tce:save_l F F F F + +set tce:read_tr T T F F +set tce:save_tr T T F F + +task tce energy + diff --git a/QA/tests/tce_vdw/tce_neon_imaginary.nw b/QA/tests/tce_vdw/tce_neon_imaginary.nw new file mode 100644 index 0000000000..af68e07980 --- /dev/null +++ b/QA/tests/tce_vdw/tce_neon_imaginary.nw @@ -0,0 +1,168 @@ +echo + +start tce_neon_imaginary + +memory stack 1000 mb heap 100 mb global 2000 mb + +permanent_dir /home/jeff/scratch/nwchem +scratch_dir /home/jeff/scratch/nwchem + +geometry units bohr + symmetry d2h + Ne 0.0 0.0 0.0 +end + +basis "dadz" spherical + * library d-aug-cc-pvdz +end + +basis "datz" spherical + * library d-aug-cc-pvtz +end + +basis "daqz" spherical + * library d-aug-cc-pvqz +end + +basis "qaqz" spherical + Ne S + 99920.000000 0.86000000000E-04 -0.20000000000E-04 + 14960.000000 0.66900000000E-03 -0.15800000000E-03 + 3399.0000000 0.35180000000E-02 -0.82400000000E-03 + 958.90000000 0.14667000000E-01 -0.35000000000E-02 + 311.20000000 0.50962000000E-01 -0.12233000000E-01 + 111.70000000 0.14374400000 -0.37017000000E-01 + 43.320000000 0.30456200000 -0.86113000000E-01 + 17.800000000 0.40010500000 -0.15838100000 + 7.5030000000 0.21864400000 -0.11428800000 + Ne S + 2.3370000000 1.0000000000 + Ne S + 0.90010000000 1.0000000000 + Ne S + 0.33010000000 1.0000000000 + Ne S + 0.10540000000 1.0000000000 + Ne S + 0.033653923054 1.0000000000 + Ne S + 0.010745602817 1.0000000000 + Ne S + 0.003431040706 1.0000000000 + Ne P + 99.680000000 0.65660000000E-02 + 23.150000000 0.45979000000E-01 + 7.1080000000 0.17341900000 + Ne P + 2.4410000000 1.0000000000 + Ne P + 0.83390000000 1.0000000000 + Ne P + 0.26620000000 1.0000000000 + Ne P + 0.81780000000E-01 1.0000000000 + Ne P + 0.025123848234 1.0000000000 + Ne P + 0.007718363293 1.0000000000 + Ne P + 0.002371178625 1.0000000000 + Ne D + 6.4710000000 1.0000000000 + Ne D + 2.2130000000 1.0000000000 + Ne D + 0.74700000000 1.0000000000 + Ne D + 0.27300000000 1.0000000000 + Ne D + 0.099771084337 1.0000000000 + Ne D + 0.036462524798 1.0000000000 + Ne D + 0.013325661673 1.0000000000 + Ne F + 4.6570000000 1.0000000000 + Ne F + 1.5240000000 1.0000000000 + Ne F + 0.68900000000 1.0000000000 + Ne F + 0.311496719160 1.0000000000 + Ne F + 0.140827584975 1.0000000000 + Ne F + 0.063668114204 1.0000000000 + Ne G + 2.9830000000 1.0000000000 + Ne G + 1.2240000000 1.0000000000 + Ne G + 0.502238015421 1.0000000000 + Ne G + 0.206080902070 1.0000000000 + Ne G + 0.084560182412 1.0000000000 +end + +set "ao basis" "datz" + +scf + singlet + rhf + thresh 1e-9 + semidirect memsize 50000000 filesize 0 + vectors input atomic output Ne_scf_d-aug-cc-pvtz.movecs +end + +tce + freeze atomic + ccsd + thresh 1e-7 + io ga + 2eorb + 2emet 5 + idiskx 1 + tilesize 32 + attilesize 32 + diis 6 + diis2 6 + diis3 6 + lshift 0.1 + lshiftl 0.0 + lshift2 0.2 0.1 + lshift3 0.2 0.1 +end + +#set tce:lineresp T +#set tce:respaxis T F F +#set tce:afreq 0.0 + +#set tce:save_integrals T T T F F +#set tce:save_t T T F F +#set tce:save_l T T F F +#set tce:save_tr T T F F + +#task tce energy + +set tce:lineresp F +set tce:imagresp T +set tce:respaxis T F F + +set tce:ifreqauto T +set tce:inumfreq 10 + +set tce:read_integrals T T T F F +set tce:save_integrals F F F F F + +set tce:read_t T T F F +set tce:save_t F F F F + +set tce:read_l T T F F +set tce:save_l F F F F + +#set tce:read_tr T T F F +#set tce:save_tr T T F F + +task tce energy + diff --git a/QA/tests/tce_vdw/tce_water_imaginary.nw b/QA/tests/tce_vdw/tce_water_imaginary.nw new file mode 100644 index 0000000000..3b2610aa5f --- /dev/null +++ b/QA/tests/tce_vdw/tce_water_imaginary.nw @@ -0,0 +1,105 @@ +echo + +start tce_water_imaginary + +memory stack 500 mb heap 100 mb global 1200 mb noverify + +permanent_dir /home/jeff/scratch/nwchem +scratch_dir /home/jeff/scratch/nwchem + +geometry units angstrom noprint + # Aces CCSD(T)/aug-cc-pVQZ(ae) optimized geometry + zmatrix + O + H 1 R + H 1 R 2 A + variables + R 0.9575091749 + A 104.4784445984 + end +end + +basis "adz" spherical noprint + * library aug-cc-pvdz +end + +basis "dadz" spherical noprint + * library d-aug-cc-pvdz +end + +basis "datz" spherical noprint + * library d-aug-cc-pvtz +end + +set "ao basis" "adz" + +scf + singlet + rhf + thresh 1e-9 + semidirect memsize 50000000 filesize 0 +# vectors input atomic output H2O_scf_d-aug-cc-pvdz.movecs +# vectors input H2O_scf_d-aug-cc-pvdz.movecs +# vectors input atomic output H2O_scf_d-aug-cc-pvtz.movecs + print none +end + +tce + freeze atomic + scf + ccsd + thresh 1e-7 + io ga + 2eorb + 2emet 13 + tilesize 32 + attilesize 32 + diis 5 + diis2 5 + diis3 5 + lshift 0.0 + lshift2 0.0 + lshift3 0.0 +end + +set tce:printtol 1e-1 + +set tce:lineresp T +set tce:respaxis T T T +set tce:afreq 0.0 + +set tce:save_integrals T T T F F +set tce:save_t T T F F +set tce:save_l T T F F +set tce:save_tr T T F F + +set tce:guess_lr_real T + +#task tce energy + +set tce:lineresp F +set tce:imagresp T +set tce:respaxis F F T +set tce:ifreqauto T +set tce:inumfreq 20 +#set tce:ifreq 1.0 +set tce:imagsolver 3 2 +set tce:imsolvcut 0.0 + +set tce:read_integrals T T T F F +set tce:save_integrals F F F F F + +set tce:read_t T T F F +set tce:save_t F F F F + +set tce:read_l T T F F +set tce:save_l F F F F + +set tce:read_tr F F F F +set tce:save_tr T T F F + +set tce:guess_ir_real T +set tce:guess_ir_imag T + +task tce energy +