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Merge pull request #1205 from edoapra/fix_pme_peigscomm
QA input
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‎QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw‎

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

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