From 3a6142a70b7040aa4b133b94f786baec1d227786 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 6 Oct 2020 16:53:14 +0200 Subject: [PATCH] bug fix in sf-BSE-dyn --- examples/molecule.HNO | 2 +- input/options | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/molecule.HNO b/examples/molecule.HNO index 634523f..44b0b09 100644 --- a/examples/molecule.HNO +++ b/examples/molecule.HNO @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 3 8 8 0 0 + 3 9 7 0 0 # Znuc x y z H 1.18163475 0.00000000 -1.17386890 N -0.44776863 0.00000000 -0.03589263 diff --git a/input/options b/input/options index e075a66..02d5453 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type - 64 0.0000001 T 5 1 1 + 128 0.00001 T 3 1 1 # MP: # CC: maxSCF thresh DIIS n_diis