quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-19 20:42:44 +01:00
# nAt nEla nElb nCore nRyd
 2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.         0.
  H     0.           0.         2.4
UHF is working 2019-03-19 11:21:34 +01:00			`# nAt nEla nElb nCore nRyd`
script for scan 2019-09-22 22:22:52 +02:00			`2 1 1 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
script for scan 2019-09-22 22:22:52 +02:00			`H 0. 0. 0.`
fix bug in printing qsGW energy after BSE 2019-09-23 13:31:01 +02:00			`H 0. 0. 2.4`