PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
Code Releases Activity

bug fix in sf-BSE-dyn

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-10-06 16:53:14 +02:00
parent dbd15c2dae
commit 3a6142a70b
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
examples/molecule.HNO
View File

@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
3 8 8 0 0 3 9 7 0 0
# Znuc x y z # Znuc x y z
H 1.18163475 0.00000000 -1.17386890 H 1.18163475 0.00000000 -1.17386890
N -0.44776863 0.00000000 -0.03589263 N -0.44776863 0.00000000 -0.03589263

2
input/options
View File

@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type # 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: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis