Wyniki EOM-CCSD dla 3 najniższych stanów singletowych azulenu i jego pochodnych. Geometrie zoptymizowane dla stanu podstawowego na poziomie B3LYP/6-31G(d). Baza 6-31G(d) była również używana w EOM-CCSD (obliczone Molpro2010.2). Komentarz dotyczący jakości bazy: dla azulenu w bazie aug-cc-pVTZ energie zmieniają się tak: 6-31G(d) aug-cc-pVTZ 2.291 eV 2.273 eV 4.194 eV 3.958 eV 4.903 eV 4.749 eV Uwaga na notację: w Molpro n.1 oznacza n-ty stan pierwszej reprezentacji grupy przestrzennej, więc 1.1 to jest stan podstawowy (w instrukcji z numerem zero), a 2.1 to pierwszy stan wzbudzony (w instrukcji z numerem jeden), itp. Uwaga 2. żeby porównać współczynniki przy konfiguracjach z CIS z Gausssiana i Molpro, trzeba współczynniki przy konfiguracjach EOM-CCSD podzielić przez pierwiastek z 2. azulene Results for state 2.1: Excitation energy 0.08417848 au 2.291 eV 18475.04 cm-1 Oscillator strength 0.00745515 -0.90385 34.1 -> 35.1 -0.24760 33.1 -> 36.1 -0.11397 34.1 -> 36.1 32.1 -> 35.1 Results for state 3.1: Excitation energy 0.15414208 au 4.194 eV 33830.28 cm-1 Oscillator strength 0.00326121 -0.69279 34.1 -> 36.1 0.63958 33.1 -> 35.1 Results for state 4.1: Excitation energy 0.18019981 au 4.903 eV 39549.29 cm-1 Oscillator strength 0.06371376 -0.79321 33.1 -> 36.1 -0.42842 32.1 -> 35.1 0.20742 34.1 -> 35.1 1,3diF_azulene Results for state 2.1: Excitation energy 0.07160557 au 1.948 eV 15715.61 cm-1 Oscillator strength 0.01033102 -0.91600 42.1 -> 43.1 0.20036 41.1 -> 44.1 -0.11717 42.1 -> 44.1 40.1 -> 43.1 Results for state 3.1: Excitation energy 0.15092330 au 4.107 eV 33123.84 cm-1 Oscillator strength 0.00796017 -0.69007 42.1 -> 44.1 -0.63394 41.1 -> 43.1 0.10206 41.1 -> 43.1 41.1 -> 43.1 Results for state 4.1: Excitation energy 0.18476965 au 5.028 eV 40552.25 cm-1 Oscillator strength 0.04237380 0.78220 41.1 -> 44.1 0.47033 40.1 -> 43.1 0.14881 42.1 -> 43.1 1F6CHO_azulene Results for state 2.1: Excitation energy 0.07068165 au 1.923 eV 15512.83 cm-1 Oscillator strength 0.01140660 -0.90217 45.1 -> 46.1 -0.20449 44.1 -> 47.1 0.14375 45.1 -> 48.1 Results for state 3.1: Excitation energy 0.13990678 au 3.807 eV 30705.99 cm-1 Oscillator strength 0.00004385 -0.77170 42.1 -> 46.1 -0.51444 42.1 -> 48.1 Results for state 4.1: Excitation energy 0.14819634 au 4.033 eV 32525.34 cm-1 Oscillator strength 0.00988174 0.69208 44.1 -> 46.1 -0.63629 45.1 -> 47.1 1F_azulene Results for state 2.1: Excitation energy 0.07783720 au 2.118 eV 17083.29 cm-1 Oscillator strength 0.00950348 -0.90958 38.1 -> 39.1 -0.22231 37.1 -> 40.1 0.11471 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15205202 au 4.138 eV 33371.56 cm-1 Oscillator strength 0.00738471 -0.69959 38.1 -> 40.1 0.62287 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.18251774 au 4.967 eV 40058.01 cm-1 Oscillator strength 0.05651624 -0.77745 37.1 -> 40.1 0.44635 36.1 -> 39.1 0.16656 38.1 -> 39.1 -0.15222 37.1 -> 39.1 2,6diF_azulene Results for state 2.1: Excitation energy 0.09595025 au 2.611 eV 21058.65 cm-1 Oscillator strength 0.00170075 -0.88373 42.1 -> 43.1 -0.31286 41.1 -> 44.1 -0.11362 42.1 -> 44.1 40.1 -> 43.1 Results for state 3.1: Excitation energy 0.15187722 au 4.133 eV 33333.20 cm-1 Oscillator strength 0.00139057 0.68495 41.1 -> 43.1 -0.64831 42.1 -> 44.1 Results for state 4.1: Excitation energy 0.17147419 au 4.666 eV 37634.23 cm-1 Oscillator strength 0.11042290 -0.81733 41.1 -> 44.1 -0.32552 40.1 -> 43.1 0.29373 42.1 -> 43.1 2F_azulene Results for state 2.1: Excitation energy 0.09240469 au 2.514 eV 20280.49 cm-1 Oscillator strength 0.00461671 -0.89178 38.1 -> 39.1 0.28483 37.1 -> 40.1 -0.11122 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15390946 au 4.188 eV 33779.22 cm-1 Oscillator strength 0.00052812 0.67578 37.1 -> 39.1 0.65709 38.1 -> 40.1 Results for state 4.1: Excitation energy 0.17650924 au 4.803 eV 38739.30 cm-1 Oscillator strength 0.08782136 0.80448 37.1 -> 40.1 0.38944 36.1 -> 39.1 0.24944 38.1 -> 39.1 4F_azulene Results for state 2.1: Excitation energy 0.08755282 au 2.382 eV 19215.62 cm-1 Oscillator strength 0.00888805 -0.89628 38.1 -> 39.1 0.26012 37.1 -> 40.1 -0.10955 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15441789 au 4.202 eV 33890.81 cm-1 Oscillator strength 0.00168646 -0.66709 37.1 -> 39.1 -0.65924 38.1 -> 40.1 Results for state 4.1: Excitation energy 0.17910701 au 4.874 eV 39309.44 cm-1 Oscillator strength 0.07769561 -0.74370 37.1 -> 40.1 0.43563 36.1 -> 39.1 -0.24780 38.1 -> 40.1 -0.18364 38.1 -> 39.1 0.13279 37.1 -> 39.1 5,7diF_azulene Results for state 2.1: Excitation energy 0.07589681 au 2.065 eV 16657.42 cm-1 Oscillator strength 0.01213323 0.91143 42.1 -> 43.1 0.21833 41.1 -> 44.1 0.10253 42.1 -> 44.1 40.1 -> 43.1 Results for state 3.1: Excitation energy 0.15500663 au 4.218 eV 34020.02 cm-1 Oscillator strength 0.00145958 0.69151 42.1 -> 44.1 -0.64313 41.1 -> 43.1 Results for state 4.1: Excitation energy 0.18563306 au 5.051 eV 40741.75 cm-1 Oscillator strength 0.03343475 0.73638 41.1 -> 44.1 0.53977 40.1 -> 43.1 -0.15053 42.1 -> 43.1 5F_azulene Results for state 2.1: Excitation energy 0.07992753 au 2.175 eV 17542.06 cm-1 Oscillator strength 0.01040314 -0.90587 38.1 -> 39.1 -0.23401 37.1 -> 40.1 0.10671 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15447504 au 4.203 eV 33903.35 cm-1 Oscillator strength 0.00223288 -0.68963 38.1 -> 40.1 0.64415 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.18250547 au 4.966 eV 40055.32 cm-1 Oscillator strength 0.07143969 -0.74385 37.1 -> 40.1 -0.47464 36.1 -> 39.1 -0.17017 38.1 -> 40.1 0.16188 38.1 -> 39.1 -0.14226 37.1 -> 39.1 6F_azulene Results for state 2.1: Excitation energy 0.08808786 au 2.397 eV 19333.05 cm-1 Oscillator strength 0.00415146 0.89940 38.1 -> 39.1 0.26801 37.1 -> 40.1 0.11667 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15184226 au 4.132 eV 33325.52 cm-1 Oscillator strength 0.00117115 -0.68001 38.1 -> 40.1 0.65190 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.17512836 au 4.765 eV 38436.23 cm-1 Oscillator strength 0.09070096 -0.81997 37.1 -> 40.1 -0.34748 36.1 -> 39.1 0.24694 38.1 -> 39.1 1-CHO_azulene Results for state 2.1: Excitation energy 0.08917080 au 2.426 eV 19570.73 cm-1 Oscillator strength 0.00771971 -0.89740 41.1 -> 42.1 -0.25378 40.1 -> 43.1 Results for state 3.1: Excitation energy 0.14652634 au 3.987 eV 32158.81 cm-1 Oscillator strength 0.12816594 -0.83900 41.1 -> 43.1 0.40665 40.1 -> 42.1 Results for state 4.1: Excitation energy 0.14665040 au 3.991 eV 32186.04 cm-1 Oscillator strength 0.00014785 0.72151 39.1 -> 43.1 0.54619 39.1 -> 44.1 -0.15318 39.1 -> 48.1 0.12979 39.1 -> 42.1 2-CHO_azulene Results for state 2.1: Excitation energy 0.07904847 au 2.151 eV 17349.13 cm-1 Oscillator strength 0.01116641 0.90229 41.1 -> 42.1 -0.23192 40.1 -> 43.1 0.11269 41.1 -> 43.1 39.1 -> 42.1 Results for state 3.1: Excitation energy 0.13880424 au 3.777 eV 30464.01 cm-1 Oscillator strength 0.00009732 0.70697 38.1 -> 42.1 -0.58741 38.1 -> 44.1 0.12456 38.1 -> 52.1 0.12090 38.1 -> 49.1 Results for state 4.1: Excitation energy 0.15103191 au 4.110 eV 33147.67 cm-1 Oscillator strength 0.03382334 -0.73100 40.1 -> 42.1 -0.58933 41.1 -> 43.1 4-CHO_azulene Results for state 2.1: Excitation energy 0.07597422 au 2.067 eV 16674.41 cm-1 Oscillator strength 0.01043181 -0.88736 41.1 -> 42.1 -0.19707 41.1 -> 43.1 0.19670 40.1 -> 43.1 Results for state 3.1: Excitation energy 0.13591812 au 3.699 eV 29830.58 cm-1 Oscillator strength 0.00006919 0.77167 38.1 -> 42.1 0.45491 38.1 -> 44.1 -0.20835 38.1 -> 43.1 0.12995 36.1 -> 44.1 0.10591 36.1 -> 42.1 Results for state 4.1: Excitation energy 0.14129260 au 3.845 eV 31010.14 cm-1 Oscillator strength 0.01443403 -0.67605 40.1 -> 42.1 -0.61198 41.1 -> 43.1 0.20802 41.1 -> 42.1 -0.10723 39.1 -> 42.1 5-CHO_azulene Results for state 2.1: Excitation energy 0.08574310 au 2.333 eV 18818.44 cm-1 Oscillator strength 0.00955995 -0.75568 41.1 -> 42.1 -0.48500 41.1 -> 43.1 0.22610 40.1 -> 43.1 -0.12658 40.1 -> 42.1 Results for state 3.1: Excitation energy 0.14284697 au 3.887 eV 31351.29 cm-1 Oscillator strength 0.09125270 -0.61168 41.1 -> 43.1 -0.53387 40.1 -> 42.1 0.42889 41.1 -> 42.1 -0.19226 40.1 -> 43.1 Results for state 4.1: Excitation energy 0.14828523 au 4.035 eV 32544.85 cm-1 Oscillator strength 0.00008857 0.63707 38.1 -> 42.1 0.53506 38.1 -> 44.1 -0.40940 38.1 -> 43.1 6-CHO_azulene Results for state 2.1: Excitation energy 0.07622839 au 2.074 eV 16730.20 cm-1 Oscillator strength 0.00916871 0.89798 41.1 -> 42.1 0.22502 40.1 -> 43.1 -0.14837 41.1 -> 44.1 Results for state 3.1: Excitation energy 0.14109480 au 3.839 eV 30966.73 cm-1 Oscillator strength 0.00004874 -0.76995 38.1 -> 42.1 -0.51432 38.1 -> 44.1 0.10396 36.1 -> 44.1 Results for state 4.1: Excitation energy 0.14873475 au 4.047 eV 32643.50 cm-1 Oscillator strength 0.02264700 -0.71372 40.1 -> 42.1 0.61373 41.1 -> 43.1 1-met_azulene Results for state 2.1: Excitation energy 0.08083680 au 2.200 eV 17741.63 cm-1 Oscillator strength 0.00717214 0.90742 38.1 -> 39.1 0.23547 37.1 -> 40.1 -0.10962 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15081837 au 4.104 eV 33100.81 cm-1 Oscillator strength 0.01693750 -0.72730 38.1 -> 40.1 0.59796 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.17870641 au 4.863 eV 39221.52 cm-1 Oscillator strength 0.07027800 -0.79763 37.1 -> 40.1 0.42071 36.1 -> 39.1 0.19859 38.1 -> 39.1 2-met_azulene Results for state 2.1: Excitation energy 0.08593281 au 2.338 eV 18860.07 cm-1 Oscillator strength 0.00624177 0.90022 38.1 -> 39.1 -0.25557 37.1 -> 40.1 0.11158 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15168020 au 4.127 eV 33289.96 cm-1 Oscillator strength 0.00072359 -0.66933 37.1 -> 39.1 -0.66342 38.1 -> 40.1 Results for state 4.1: Excitation energy 0.17685554 au 4.812 eV 38815.31 cm-1 Oscillator strength 0.07081618 0.80457 37.1 -> 40.1 0.40129 36.1 -> 39.1 0.22051 38.1 -> 39.1 4-met_azulene Results for state 2.1: Excitation energy 0.08543532 au 2.325 eV 18750.88 cm-1 Oscillator strength 0.00976519 -0.90083 38.1 -> 39.1 -0.24795 37.1 -> 40.1 -0.11127 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15331880 au 4.172 eV 33649.59 cm-1 Oscillator strength 0.00196688 -0.67330 38.1 -> 40.1 0.65663 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.17767746 au 4.835 eV 38995.70 cm-1 Oscillator strength 0.05915051 -0.76632 37.1 -> 40.1 -0.46343 36.1 -> 39.1 0.19305 38.1 -> 39.1 -0.11723 38.1 -> 40.1 5-met_azulene Results for state 2.1: Excitation energy 0.08313420 au 2.262 eV 18245.85 cm-1 Oscillator strength 0.00852067 -0.90186 38.1 -> 39.1 -0.24573 37.1 -> 40.1 -0.11057 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15305091 au 4.165 eV 33590.79 cm-1 Oscillator strength 0.01206114 0.71497 38.1 -> 40.1 -0.61444 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.17975614 au 4.891 eV 39451.91 cm-1 Oscillator strength 0.07889738 0.77526 37.1 -> 40.1 0.43895 36.1 -> 39.1 -0.18472 38.1 -> 39.1 0.11862 38.1 -> 40.1 0.10077 37.1 -> 39.1 6-met_azulene Results for state 2.1: Excitation energy 0.08528611 au 2.321 eV 18718.14 cm-1 Oscillator strength 0.00655398 -0.90024 38.1 -> 39.1 -0.25143 37.1 -> 40.1 -0.11113 38.1 -> 40.1 36.1 -> 39.1 Results for state 3.1: Excitation energy 0.15233342 au 4.145 eV 33433.32 cm-1 Oscillator strength 0.00020188 0.67147 38.1 -> 40.1 -0.65909 37.1 -> 39.1 Results for state 4.1: Excitation energy 0.17757318 au 4.832 eV 38972.81 cm-1 Oscillator strength 0.07020008 -0.80201 37.1 -> 40.1 -0.39414 36.1 -> 39.1 0.21539 38.1 -> 39.1