From c2556254229a8142002c008609f77736ffab4ae8 Mon Sep 17 00:00:00 2001 From: "T. Daniel Crawford" Date: Fri, 1 Jan 2021 17:57:07 -0500 Subject: [PATCH] Fixing CIS singlet matrix in hint 2. -TDC --- Project#12/hints/hint2.md | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/Project#12/hints/hint2.md b/Project#12/hints/hint2.md index f14b3fc..10c5901 100644 --- a/Project#12/hints/hint2.md +++ b/Project#12/hints/hint2.md @@ -2,14 +2,15 @@ Here is the CIS spin-adapted singlet matrix for the H2O STO-3G test c ``` 1 2 3 4 5 6 7 8 9 10 - 1 19.9585039 0.0000000 0.0074145 -0.0000000 -0.0000000 -0.0076611 0.0180084 -0.0000000 -0.0000000 0.0000000 - 2 0.0000000 20.0113341 -0.0000000 0.0089205 -0.0076611 -0.0000000 -0.0000000 0.0037402 0.0000000 -0.0000000 - 3 0.0074145 -0.0000000 1.0931793 0.0000000 -0.0000000 -0.0867137 0.0485372 -0.0000000 0.0000000 0.0000000 - 4 -0.0000000 0.0089205 0.0000000 1.1888405 -0.0867137 0.0000000 -0.0000000 -0.0183287 0.0000000 0.0000000 - 5 -0.0000000 -0.0076611 -0.0000000 -0.0867137 0.4757743 0.0000000 0.0000000 0.0615255 -0.0000000 0.0000000 - 6 -0.0076611 -0.0000000 -0.0867137 0.0000000 0.0000000 0.5527668 0.0615255 -0.0000000 0.0000000 -0.0000000 - 7 0.0180084 -0.0000000 0.0485372 -0.0000000 0.0000000 0.0615255 0.3703281 -0.0000000 0.0000000 -0.0000000 - 8 -0.0000000 0.0037402 -0.0000000 -0.0183287 0.0615255 -0.0000000 -0.0000000 0.4442931 -0.0000000 0.0000000 - 9 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.2872555 0.0000000 - 10 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.3659890 + 1 20.0108972 0.0000000 0.0270664 0.0000000 -0.0000000 -0.0192010 0.0215503 0.0000000 -0.0000000 0.0000000 + 2 0.0000000 20.0503777 0.0000000 0.0471272 -0.0015840 -0.0000000 -0.0000000 0.0262356 0.0000000 -0.0000000 + 3 0.0270664 0.0000000 1.2834848 -0.0000000 0.0000000 0.0510498 -0.0719668 0.0000000 -0.0000000 -0.0000000 + 4 0.0000000 0.0471272 -0.0000000 1.3244734 -0.0262007 0.0000000 0.0000000 0.0160485 0.0000000 0.0000000 + 5 -0.0000000 -0.0015840 0.0000000 -0.0262007 0.6257548 0.0000000 -0.0000000 -0.0467487 -0.0000000 -0.0000000 + 6 -0.0192010 -0.0000000 0.0510498 0.0000000 0.0000000 0.8716646 -0.1382612 -0.0000000 -0.0000000 -0.0000000 + 7 0.0215503 -0.0000000 -0.0719668 0.0000000 -0.0000000 -0.1382612 0.5614679 0.0000000 0.0000000 0.0000000 + 8 0.0000000 0.0262356 0.0000000 0.0160485 -0.0467487 -0.0000000 0.0000000 0.5861985 0.0000000 0.0000000 + 9 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.3564618 0.0000000 + 10 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.4160717 + ```