quack/examples/molecule.H2

mirror of https://github.com/pfloos/quack synced 2024-11-07 06:33:55 +01:00
# nAt nEla nElb nCore nRyd
 2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.         0.
  H     0.           0.         2.3
basis correction 2019-07-09 16:17:10 +02:00			`# nAt nEla nElb nCore nRyd`
script for scan 2019-09-22 22:22:52 +02:00			`2 1 1 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
huckel guess 2019-09-20 22:28:01 +02:00			`H 0. 0. 0.`
clean up ACFDT 2020-03-13 10:25:20 +01:00			`H 0. 0. 2.3`