From cd437fca20694ff539b60d7224a18fb762e90c62 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 19 Dec 2018 12:10:16 +0100 Subject: [PATCH] Na Li --- Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA | 10 +++++----- Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA | 9 ++++----- 2 files changed, 9 insertions(+), 10 deletions(-) diff --git a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA index 675964d..11e03ac 100644 --- a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA +++ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA @@ -1,6 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.000001 0.000001 -0.00001 0.00001 -0.0001 0.0001 -0.001 0.001 +0.0000001 0.0000001 -0.4315851327 +0.000001 0.000001 -0.4315939456 +0.00001 0.00001 -0.4316208516 +0.0001 0.0001 -0.4316801926 +0.001 0.001 -0.4317954398 diff --git a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA index 675964d..ca881d9 100644 --- a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA +++ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA @@ -1,6 +1,5 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.000001 0.000001 -0.00001 0.00001 -0.0001 0.0001 -0.001 0.001 +0.0000001 0.0000001 -0.2477964625 +0.000001 0.000001 -0.2477973788 +0.00001 0.00001 -0.2478080155 +