diff --git a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw new file mode 100644 index 0000000000..5e57e4be9f --- /dev/null +++ b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw @@ -0,0 +1,145 @@ +# COSMO-VEM solvation results: +# excitation spectrum data: GS = initial state, ES = final state +# iteration #3 +# (1) GS equilibrium total free energy = -2419.3240621130 +# (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) +# (3) GSRF ES total free energy = -2419.2518703361 +# (4) GSRF ES polarization free energy = -0.0462179669 ( -1.2577 eV) +# (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) +# (6) VEM ES total free energy = -2419.2519518530 +# (7) VEM ES polarization free energy = -0.0462461370 ( -1.2584 eV) +# (8) fast polarization component of (7) = -0.0237342086 ( -0.6458 eV) +# (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) +# (10) VEM vertical excitation energy (6) - (1) = 0.0721102600 ( 1.9622 eV) +# +echo +title "p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting" + +start + + +geometry units angstrom +symmetry d2h + H -12.77626055 -1.35417648 0.00000000 + H -12.77626055 1.35417648 0.00000000 + C -11.92733377 -0.67419001 0.00000000 + C -11.92733377 0.67419001 0.00000000 + H -10.91550612 -3.16929606 0.00000000 + H -10.91550612 3.16929606 0.00000000 + C -10.53054773 -1.07949669 0.00000000 + C -10.53054773 1.07949669 0.00000000 + C -10.12799741 -2.41457338 0.00000000 + C -10.12799741 2.41457338 0.00000000 + N -9.70458289 0.00000000 0.00000000 + H -9.05535648 -5.10630304 0.00000000 + H -9.05535648 5.10630304 0.00000000 + C -8.82495359 -2.88813257 0.00000000 + C -8.82495359 2.88813257 0.00000000 + C -8.38692961 -4.24920097 0.00000000 + C -8.38692961 4.24920097 0.00000000 + H -7.70650435 -1.08831220 0.00000000 + H -7.70650435 1.08831220 0.00000000 + N -7.69744258 -2.10961304 0.00000000 + N -7.69744258 2.10961304 0.00000000 + C -7.02157966 -4.25203838 0.00000000 + C -7.02157966 4.25203838 0.00000000 + C -6.57821439 -2.89244519 0.00000000 + C -6.57821439 2.89244519 0.00000000 + H -6.35505884 -5.11038077 0.00000000 + H -6.35505884 5.11038077 0.00000000 + N -5.65839959 0.00000000 0.00000000 + C -5.26649554 -2.42970347 0.00000000 + C -5.26649554 2.42970347 0.00000000 + C -4.86446289 -1.10528304 0.00000000 + C -4.86446289 1.10528304 0.00000000 + H -4.46838689 -3.17297996 0.00000000 + H -4.46838689 3.17297996 0.00000000 + C -3.45147343 -0.71676164 0.00000000 + C -3.45147343 0.71676164 0.00000000 + N -2.38151207 -1.44748897 0.00000000 + N -2.38151207 1.44748897 0.00000000 + C -1.21080050 -0.71887652 0.00000000 + C -1.21080050 0.71887652 0.00000000 + H 0.00000000 -2.49209217 0.00000000 + C 0.00000000 -1.40280773 0.00000000 + C 0.00000000 1.40280773 0.00000000 + H 0.00000000 2.49209217 0.00000000 + C 1.21080050 -0.71887652 0.00000000 + C 1.21080050 0.71887652 0.00000000 + N 2.38151207 -1.44748897 0.00000000 + N 2.38151207 1.44748897 0.00000000 + C 3.45147343 -0.71676164 0.00000000 + C 3.45147343 0.71676164 0.00000000 + H 4.46838689 -3.17297996 0.00000000 + H 4.46838689 3.17297996 0.00000000 + C 4.86446289 -1.10528304 0.00000000 + C 4.86446289 1.10528304 0.00000000 + C 5.26649554 -2.42970347 0.00000000 + C 5.26649554 2.42970347 0.00000000 + N 5.65839959 0.00000000 0.00000000 + H 6.35505884 -5.11038077 0.00000000 + H 6.35505884 5.11038077 0.00000000 + C 6.57821439 -2.89244519 0.00000000 + C 6.57821439 2.89244519 0.00000000 + C 7.02157966 -4.25203838 0.00000000 + C 7.02157966 4.25203838 0.00000000 + N 7.69744258 -2.10961304 0.00000000 + N 7.69744258 2.10961304 0.00000000 + H 7.70650435 -1.08831220 0.00000000 + H 7.70650435 1.08831220 0.00000000 + C 8.38692961 -4.24920097 0.00000000 + C 8.38692961 4.24920097 0.00000000 + C 8.82495359 -2.88813257 0.00000000 + C 8.82495359 2.88813257 0.00000000 + H 9.05535648 -5.10630304 0.00000000 + H 9.05535648 5.10630304 0.00000000 + N 9.70458289 0.00000000 0.00000000 + C 10.12799741 -2.41457338 0.00000000 + C 10.12799741 2.41457338 0.00000000 + C 10.53054773 -1.07949669 0.00000000 + C 10.53054773 1.07949669 0.00000000 + H 10.91550612 -3.16929606 0.00000000 + H 10.91550612 3.16929606 0.00000000 + C 11.92733377 -0.67419001 0.00000000 + C 11.92733377 0.67419001 0.00000000 + H 12.77626055 -1.35417648 0.00000000 + H 12.77626055 1.35417648 0.00000000 +end + +basis "ao basis" spherical + * library 6-31G* +END + +basis "cd basis" spherical +* library "Weigend Coulomb Fitting" +end + +driver + maxiter 100 + xyz p2ta-opt +end + +dft + maxiter 100 + xc xcamb88 1.00 lyp 1.0 hfexch 1.00 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + direct +end + +cosmo + do_cosmo_vem 1 + solvent dmso +end + +tddft + nroots 5 + algorithm 1 + notriplet + target 1 + civecs + grad + root 1 + solve_thresh 1d-05 + end +end +task tddft gradient