From 110572a1d04d2c9edab6153df1bc62f94ac3ab3c Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Tue, 1 Dec 2020 10:40:42 +0100 Subject: [PATCH] TDDFT excitations --- output/tddft_eighth_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_fifth_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_first_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_fourth_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_ninth_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_second_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_seventh_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_sixth_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_tenth_excitation | 51 +++++++++++++++++++++++++++++++++ output/tddft_third_excitation | 51 +++++++++++++++++++++++++++++++++ 10 files changed, 510 insertions(+) create mode 100644 output/tddft_eighth_excitation create mode 100644 output/tddft_fifth_excitation create mode 100644 output/tddft_first_excitation create mode 100644 output/tddft_fourth_excitation create mode 100644 output/tddft_ninth_excitation create mode 100644 output/tddft_second_excitation create mode 100644 output/tddft_seventh_excitation create mode 100644 output/tddft_sixth_excitation create mode 100644 output/tddft_tenth_excitation create mode 100644 output/tddft_third_excitation diff --git a/output/tddft_eighth_excitation b/output/tddft_eighth_excitation new file mode 100644 index 0000000..01e0f91 --- /dev/null +++ b/output/tddft_eighth_excitation @@ -0,0 +1,51 @@ +27.7398 +26.6940 +25.4894 +23.9472 +22.4930 +21.2225 +20.1371 +19.2122 +18.9983 +18.9082 +18.8866 +18.9265 +19.0185 +19.1500 +19.3066 +19.4742 +19.6404 +19.7955 +19.9328 +20.0484 +20.1410 +20.2111 +20.2606 +20.2923 +20.3093 +20.3147 +20.3114 +20.3017 +20.2876 +20.2705 +20.2518 +20.2326 +20.2136 +20.1953 +20.1779 +20.1616 +20.1465 +20.1328 +20.1204 +20.1092 +20.0991 +20.0901 +20.0820 +20.0748 +20.0684 +20.0628 +20.0579 +20.0536 +20.0498 +20.0465 +20.0433 diff --git a/output/tddft_fifth_excitation b/output/tddft_fifth_excitation new file mode 100644 index 0000000..f8c82d4 --- /dev/null +++ b/output/tddft_fifth_excitation @@ -0,0 +1,51 @@ +23.4254 +22.3850 +21.3530 +19.9013 +18.6569 +17.6288 +16.7816 +16.0774 +15.4871 +15.2257 +15.0820 +14.9635 +14.8618 +14.7700 +14.6859 +14.6101 +14.5407 +14.4703 +14.3870 +14.2808 +14.1493 +13.9979 +13.8359 +13.6721 +13.5135 +13.3646 +13.2284 +13.1068 +13.0005 +12.9097 +12.8345 +12.7747 +12.7298 +12.6989 +12.6808 +12.6744 +12.6784 +12.6914 +12.7118 +12.7380 +12.7684 +12.8019 +12.8374 +12.8739 +12.9103 +12.9456 +12.9792 +13.0106 +13.0396 +13.0664 +13.0909 diff --git a/output/tddft_first_excitation b/output/tddft_first_excitation new file mode 100644 index 0000000..3030023 --- /dev/null +++ b/output/tddft_first_excitation @@ -0,0 +1,51 @@ +13.9115 +12.4314 +10.9697 +9.5466 +8.1872 +6.9149 +5.7453 +4.6853 +3.7342 +2.8867 +2.1346 +1.4690 +0.8804 +0.3601 +-0.1002 +-0.5079 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a/output/tddft_ninth_excitation b/output/tddft_ninth_excitation new file mode 100644 index 0000000..f445776 --- /dev/null +++ b/output/tddft_ninth_excitation @@ -0,0 +1,51 @@ +27.7398 +26.6940 +25.7746 +24.9782 +24.2989 +23.7288 +23.2577 +22.8740 +22.5681 +22.3338 +22.1633 +21.0649 +20.0745 +19.2055 +19.3066 +19.4742 +19.6404 +19.7955 +19.9328 +20.0484 +20.1410 +20.2111 +20.2606 +20.2923 +20.3093 +20.3147 +20.3114 +20.3017 +20.2876 +20.2705 +20.2518 +20.2326 +20.2136 +20.1953 +20.1779 +20.1616 +20.1465 +20.1328 +20.1204 +20.1092 +20.0991 +20.0901 +20.0820 +20.0748 +20.0684 +20.0628 +20.0579 +20.0536 +20.0498 +20.0465 +20.0436 diff --git a/output/tddft_second_excitation b/output/tddft_second_excitation new file mode 100644 index 0000000..37bb61f --- /dev/null +++ b/output/tddft_second_excitation @@ -0,0 +1,51 @@ +15.6166 +14.6125 +13.6882 +12.8402 +12.0656 +11.3609 +10.7215 +10.1441 +9.6262 +9.1657 +8.7601 +8.4062 +8.1004 +7.8386 +7.6168 +7.4307 +7.2761 +7.1491 +7.0460 +6.9633 +6.8980 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