From f1d05e6ac3e51d6cae1c15dd97fe7970db873e11 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Wed, 20 Jan 2021 15:54:32 +0100 Subject: [PATCH] H2 BLYP results --- output/H2/TDDFT/tddft_blyp_eighth_excitation | 97 ++++++++---- output/H2/TDDFT/tddft_blyp_fifth_excitation | 101 +++++++++---- output/H2/TDDFT/tddft_blyp_first_excitation | 134 +++++++++-------- output/H2/TDDFT/tddft_blyp_fourth_excitation | 102 +++++++++---- output/H2/TDDFT/tddft_blyp_ninth_excitation | 95 +++++++++--- output/H2/TDDFT/tddft_blyp_second_excitation | 142 +++++++++--------- output/H2/TDDFT/tddft_blyp_seventh_excitation | 99 ++++++++---- output/H2/TDDFT/tddft_blyp_sixth_excitation | 100 ++++++++---- output/H2/TDDFT/tddft_blyp_tenth_excitation | 93 +++++++++--- output/H2/TDDFT/tddft_blyp_third_excitation | 103 +++++++++---- 10 files changed, 710 insertions(+), 356 deletions(-) diff --git a/output/H2/TDDFT/tddft_blyp_eighth_excitation b/output/H2/TDDFT/tddft_blyp_eighth_excitation index a2c47df..24c1c6e 100644 --- a/output/H2/TDDFT/tddft_blyp_eighth_excitation +++ b/output/H2/TDDFT/tddft_blyp_eighth_excitation @@ -1,26 +1,71 @@ -21.4898 -21.0566 -20.6515 -20.2732 -19.9200 -19.5906 -19.2832 -18.9961 -18.7276 -18.4761 -18.2403 -17.7946 -17.3330 -16.9023 -16.5009 -16.1287 -15.7814 -15.4612 -15.1657 -14.8931 -14.6429 -14.4134 -16.4308 -14.0085 -16.2735 -13.8880 +21.5601 +21.1282 +20.7241 +20.3463 +19.9933 +19.6636 +19.3557 +19.0677 +18.7981 +18.5451 +18.3076 +18.0848 +17.8660 +17.4661 +17.0940 +16.7482 +16.4276 +16.1310 +15.8576 +15.6060 +15.3750 +15.1635 +14.9699 +14.7932 +14.6321 +14.4855 +14.3521 +14.2309 +14.1210 +14.0215 +13.9314 +13.9124 +13.9214 +13.9346 +13.9514 +13.9714 +13.9943 +14.0195 +14.0467 +14.0752 +14.1047 +14.1348 +14.1652 +14.1953 +14.2250 +14.2541 +14.2821 +14.3091 +14.3348 +14.3591 +14.3819 +14.4032 +14.4228 +14.4409 +14.4572 +14.4719 +14.4849 +14.4962 +14.5058 +14.5138 +14.5204 +14.5255 +14.5293 +14.5320 +14.5335 +14.5341 +14.5339 +14.5330 +14.5314 +14.5294 +14.5269 diff --git a/output/H2/TDDFT/tddft_blyp_fifth_excitation b/output/H2/TDDFT/tddft_blyp_fifth_excitation index 2e527ba..ae7a33d 100644 --- a/output/H2/TDDFT/tddft_blyp_fifth_excitation +++ b/output/H2/TDDFT/tddft_blyp_fifth_excitation @@ -1,30 +1,71 @@ -18.7963 -18.3262 -17.8911 -17.4894 -17.1192 -16.7786 -16.4657 -16.1785 -15.9148 -15.5336 -15.1178 -14.7410 -14.4012 -14.0923 -13.8122 -13.5551 -13.3206 -13.2172 -13.1412 -13.0689 -13.0019 -12.9379 -14.0017 -12.8216 -13.8321 -12.7193 -13.5214 -12.6314 -12.5932 -12.5575 +18.8728 +18.4047 +17.9715 +17.5713 +17.2024 +16.8630 +16.5509 +16.2644 +16.0012 +15.6570 +15.2367 +14.8569 +14.5132 +14.2012 +13.9171 +13.6577 +13.4202 +13.3064 +13.2265 +13.1514 +13.0806 +13.0139 +12.9510 +12.8918 +12.8361 +12.7842 +12.7360 +12.6918 +12.6512 +12.6140 +12.5796 +12.5472 +12.5159 +12.4849 +12.4538 +12.4225 +12.3909 +12.3592 +12.3277 +12.2965 +12.2654 +12.2343 +12.2027 +12.1702 +12.1362 +12.1003 +12.0619 +12.0210 +11.9775 +11.9315 +11.8836 +11.8342 +11.7839 +11.7333 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-12.7691 -11.9019 -12.6739 -11.7051 -11.6177 -11.5370 -11.4622 +16.0642 +15.7768 +15.5128 +15.2723 +15.0535 +14.8530 +14.6676 +14.4950 +14.3339 +14.1839 +14.0444 +13.9150 +13.7949 +13.6833 +13.5794 +13.4823 +13.3915 +13.2026 +13.0028 +12.8195 +12.6509 +12.4959 +12.3533 +12.2220 +12.1010 +11.9895 +11.8866 +11.7917 +11.7040 +11.6230 +11.5481 +11.4788 +11.4147 +11.3554 +11.3005 +11.2498 +11.2030 +11.1598 +11.1200 +11.0836 +11.0502 +11.0197 +10.9918 +10.9662 +10.9428 +10.9212 +10.9012 +10.8826 +10.8652 +10.8490 +10.8337 +10.8194 +10.8062 +10.7940 +10.7828 +10.7727 +10.7637 +10.7559 +10.7492 +10.7437 +10.7395 +10.7363 +10.7342 +10.7330 +10.7326 +10.7328 +10.7333 +10.7340 +10.7346 +10.7348 +10.7344 diff --git a/output/H2/TDDFT/tddft_blyp_ninth_excitation b/output/H2/TDDFT/tddft_blyp_ninth_excitation index 2307524..0849097 100644 --- a/output/H2/TDDFT/tddft_blyp_ninth_excitation +++ b/output/H2/TDDFT/tddft_blyp_ninth_excitation @@ -1,24 +1,71 @@ -21.4898 -21.0566 -20.6515 -20.2732 -19.9200 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b/output/H2/TDDFT/tddft_blyp_second_excitation @@ -1,71 +1,71 @@ -14.1116 -13.7203 -13.3102 -12.9130 -12.5312 -12.1656 -11.8146 -11.4766 -11.1498 -10.8332 -10.5263 -10.2274 -9.9368 -9.6536 -9.3774 -9.1080 -8.8443 -8.5878 -8.3373 -8.0934 -7.8559 -7.6246 -11.1696 -7.1800 -11.0913 -6.7605 -11.0243 -6.3640 -6.1742 -5.9899 -5.8110 -5.6374 -10.8636 -10.8340 -10.8035 -10.7686 -10.7318 -10.6903 -10.6475 -10.5998 -10.5504 -10.4984 -10.4442 -10.3881 -10.3304 -10.2716 -10.2133 -10.1530 -10.0948 -10.0364 -9.9806 -9.9258 -9.8740 -9.8248 -9.7773 -9.7334 -9.6924 -9.6543 -9.6192 -9.5869 -9.5576 -9.5310 -9.5073 -9.4863 -9.4674 -9.4514 -9.4373 -9.4258 -9.4166 -9.4087 -9.4032 +14.1433 +13.7804 +13.3835 +13.0021 +12.6389 +12.2954 +11.9704 +11.6625 +11.3707 +11.0941 +10.8322 +10.5847 +10.3511 +10.1310 +9.9240 +9.7297 +9.5479 +9.3782 +9.2204 +9.0743 +8.9393 +8.8152 +8.7016 +8.5980 +8.5038 +8.4187 +8.3420 +8.2734 +8.2122 +8.1579 +8.1101 +8.0684 +8.0321 +8.0010 +7.9746 +7.9525 +7.9343 +7.9197 +7.9083 +7.8999 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