From e158a5d1df2a8684efc34d8b4d800d4598c97850 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Sat, 5 Jul 2025 17:23:21 -0400 Subject: [PATCH] ORCA: singly-excited state calculation with over 1000 MOs --- ORCA/ORCA6.0/1509.in | 13 + ORCA/ORCA6.0/1509.xyz | 819 ++++++++++++++++++++++++++++++++++++++++++ regressionfiles.yaml | 1 + 3 files changed, 833 insertions(+) create mode 100644 ORCA/ORCA6.0/1509.in create mode 100644 ORCA/ORCA6.0/1509.xyz diff --git a/ORCA/ORCA6.0/1509.in b/ORCA/ORCA6.0/1509.in new file mode 100644 index 0000000..fae4f79 --- /dev/null +++ b/ORCA/ORCA6.0/1509.in @@ -0,0 +1,13 @@ +! zindo/s printbasis normalprint XYZFILE SP noautostart +%maxcore 40000 + +%output +print[p_mos] true +print[P_Overlap] true +end + +%tddft +nroots 50 +end + +* xyzfile 0 1 1509.xyz diff --git a/ORCA/ORCA6.0/1509.xyz b/ORCA/ORCA6.0/1509.xyz new file mode 100644 index 0000000..63c7c75 --- /dev/null +++ b/ORCA/ORCA6.0/1509.xyz @@ -0,0 +1,819 @@ +817 + +H 11.914196 15.824289 8.322765 +Al 11.050646 13.748989 8.225677 +O 10.956939 15.544243 8.325056 +O 12.680506 13.789104 8.690966 +O 10.789834 13.295247 6.638718 +O 9.936927 13.097568 9.314528 +Si 9.723309 16.666465 8.718846 +Si 13.889989 12.682468 8.824661 +Si 9.758592 12.402260 10.797928 +Si 9.787084 12.377210 5.726424 +O 8.208110 16.147260 8.555980 +Si 6.928920 15.276260 8.801840 +O 10.099860 17.770800 7.677860 +Si 9.768630 18.262050 6.182080 +O 10.099860 17.074000 10.196860 +Si 9.768630 18.262050 11.220080 +O 15.163940 13.548190 8.601830 +Si 16.706440 13.743300 8.287960 +O 13.858420 11.412500 7.808340 +Si 13.858420 10.858540 6.282840 +O 13.858420 12.088400 10.301150 +Si 13.858420 10.858540 11.320840 +O 10.099860 10.821960 10.904700 +Si 11.018710 9.552040 11.220080 +O 10.677780 13.213730 11.859900 +Si 11.010400 13.743300 13.325960 +O 8.234440 12.586610 11.120830 +Si 6.928920 13.480250 11.338470 +O 10.109560 12.921070 4.302900 +Si 11.010400 13.743300 3.249960 +O 10.099860 10.821960 5.866700 +Si 11.018710 9.552040 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