From e484912a3aa4c6840056a1fba7a62c4aec141ebc Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Tue, 24 Mar 2020 11:14:00 +0100 Subject: [PATCH] finalized the data on top --- new/data_on_top/data | 54 ++++++++++++++++++++++---------------------- 1 file changed, 27 insertions(+), 27 deletions(-) diff --git a/new/data_on_top/data b/new/data_on_top/data index 57dfbb5..f972ff4 100644 --- a/new/data_on_top/data +++ b/new/data_on_top/data @@ -1,29 +1,29 @@ ========================= N2 - CAS CIPSI -avdz -N2 0.587712 0.513967 -N 0.172320 0.127420 ------------------------- -avtz -N2 0.591622 0.461386 -N 0.173022 0.111726 ------------------------- -avqz -N2 0.592422 0.419336 - 0.173071 0.106121 -========================= -========================= -O2 - CAS CIPSI -avdz -O2 1.164428 0.97121 -O 0.513919 0.41604 ------------------------- -avtz -O2 1.166676 0.88440 -O 0.516070 0.37689 ------------------------- -avqz -O2 1.167688 0.84136 -O 0.516288 0.36249 + CAS CAS-extrap CIPSI +avdz +N2 0.587712 0.337529 0.513967 +N 0.172320 0.100855 0.127420 +------------------------------------- +avtz +N2 0.591622 0.388739 0.461386 +N 0.173022 0.114365 0.111726 +------------------------------------- +avqz +N2 0.592422 0.423673 0.419336 + 0.173071 0.124562 0.106121 +====================================== +====================================== +O2 + CAS CAS-extrap CIPSI +avdz +O2 1.164428 0.70775731 0.97121 +O 0.513919 0.31497205 0.41604 +-------------------------------------- +avtz +O2 1.166676 0.79715452 0.88440 +O 0.516070 0.36905624 0.37689 +-------------------------------------- +avqz +O2 1.167688 0.861134291 0.84136 +O 0.516288 0.398760190 0.36249