From 288b84f2e9d491e9b5ddbeb85f9dc567cbe8597e Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 4 Dec 2020 13:47:13 +0100 Subject: [PATCH] EOM-CCSD excitation energies --- output/eom_cssd_eighth_excitation | 142 ++++++++++++++--------------- output/eom_cssd_fifth_excitation | 142 ++++++++++++++--------------- output/eom_cssd_first_excitation | 142 ++++++++++++++--------------- output/eom_cssd_fourth_excitation | 142 ++++++++++++++--------------- output/eom_cssd_ninth_excitation | 142 ++++++++++++++--------------- output/eom_cssd_second_excitation | 142 ++++++++++++++--------------- output/eom_cssd_seventh_excitation | 142 ++++++++++++++--------------- output/eom_cssd_sixth_excitation | 142 ++++++++++++++--------------- output/eom_cssd_tenth_excitation | 142 ++++++++++++++--------------- output/eom_cssd_third_excitation | 142 ++++++++++++++--------------- 10 files changed, 710 insertions(+), 710 deletions(-) diff --git a/output/eom_cssd_eighth_excitation b/output/eom_cssd_eighth_excitation index 06274ee..abdcbdc 100644 --- a/output/eom_cssd_eighth_excitation +++ b/output/eom_cssd_eighth_excitation @@ -1,71 +1,71 @@ -21.6898 -21.2024 -20.7518 -20.3355 -19.9516 -19.5978 -19.2719 -18.9717 -18.6950 -18.4399 -18.2047 -17.9880 -17.7891 -17.5199 -16.6802 -15.8898 -15.2002 -14.6978 -14.6367 -14.5922 -14.5631 -14.5486 -14.5476 -14.5593 -14.5827 -14.6168 -14.6606 -14.7129 -14.7726 -14.8386 -14.9098 -14.9849 -15.0630 -15.1430 -15.2237 -15.2698 -15.1418 -15.0245 -14.9176 -14.8212 -14.7356 -14.6612 -14.5984 -14.5473 -14.5082 -14.4809 -14.4650 -14.4599 -14.4647 -14.4784 -14.4998 -14.5276 -14.5607 -14.5981 -14.6388 -14.6820 -14.7272 -14.7739 -14.8218 -14.8708 -14.9206 -14.9714 -15.0229 -15.0752 -15.1283 -15.1820 -15.2363 -15.2910 -15.3460 -15.4011 -15.4559 +30.0765 +29.3916 +28.7741 +28.1548 +27.5424 +26.9407 +26.3486 +25.7628 +25.1805 +24.6012 +24.0264 +23.4592 +22.9036 +22.3632 +21.8417 +21.3418 +20.8660 +20.4159 +19.9926 +19.5968 +19.2289 +18.8887 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b/output/eom_cssd_first_excitation index dffccae..52c0622 100644 --- a/output/eom_cssd_first_excitation +++ b/output/eom_cssd_first_excitation @@ -1,71 +1,71 @@ -14.2818 -13.5115 -12.7501 -11.9988 -11.2596 -10.5351 -9.8281 -9.1415 -8.4783 -7.8411 -7.2319 -6.6524 -6.1034 -5.5855 -5.0987 -4.6427 -4.2170 -3.8207 -3.4530 -3.1128 -2.7990 -2.5104 -2.2457 -2.0038 -1.7834 -1.5833 -1.4021 -1.2386 -1.0916 -0.9599 -0.8422 -0.7375 -0.6445 -0.5621 -0.4895 -0.4255 -0.3694 -0.3202 -0.2772 -0.2396 -0.2070 -0.1785 -0.1539 -0.1325 -0.1140 -0.0980 -0.0841 -0.0722 -0.0619 -0.0531 -0.0455 -0.0389 -0.0333 -0.0285 -0.0243 -0.0208 -0.0177 -0.0151 -0.0129 -0.0110 -0.0094 -0.0080 -0.0068 -0.0058 -0.0049 -0.0042 -0.0036 -0.0030 -0.0026 -0.0022 -0.0018 +15.7032 +15.1429 +14.6096 +14.1023 +13.6213 +13.1659 +12.7345 +12.3257 +11.9382 +11.5712 +11.2239 +10.8959 +10.5866 +10.2958 +10.0230 +9.7680 +9.5306 +9.3105 +9.1076 +8.9217 +8.7525 +8.5998 +8.4631 +8.3421 +8.2361 +8.1446 +8.0669 +8.0025 +7.9505 +7.9103 +7.8810 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@@ -1,71 +1,71 @@ -22.7534 -21.9884 -21.2161 -20.4548 -19.9516 -19.5978 -19.2719 -18.9717 -18.6950 -18.4399 -18.2047 -17.9880 -17.7891 -17.5540 -17.0861 -16.6780 -16.2955 -15.9383 -15.6060 -15.2982 -15.0143 -14.7536 -14.5476 -14.5593 -14.5827 -14.6168 -14.6606 -14.7129 -14.7726 -14.8386 -14.9098 -14.9849 -15.0630 -15.1430 -15.2237 -15.3041 -15.3834 -15.4606 -15.5349 -15.6059 -15.5520 -15.4675 -15.3823 -15.2995 -15.2220 -15.1518 -15.0906 -15.0392 -14.9981 -14.9674 -14.9466 -14.9351 -14.9324 -14.9374 -14.9494 -14.9674 -14.9907 -15.0186 -15.0504 -15.0857 -15.1240 -15.1649 -15.2082 -15.2535 -15.3006 -15.3493 -15.3992 -15.4501 -15.5018 -15.5540 -15.6063 +36.1174 +35.8267 +34.7167 +32.9671 +31.3845 +30.0025 +28.8370 +27.8673 +27.0464 +26.3319 +25.6984 +25.1298 +24.5785 +23.8436 +23.1786 +22.5780 +22.0370 +21.5511 +21.1160 +20.7280 +20.3834 +20.0786 +19.8104 +19.5759 +19.3723 +19.1971 +19.0479 +18.9224 +18.8184 +18.7333 +18.6579 +18.4978 +18.3495 +18.2098 +18.0755 +17.9440 +17.8137 +17.6843 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