quack/examples/molecule.CO

mirror of https://github.com/pfloos/quack synced 2024-07-17 08:30:33 +02:00
# nAt nEla nElb nCore nRyd
 2   7     7   0     0
# Znuc   x            y           z
  C     0.           0.         0.0
  O     0.           0.         2.132
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
eta in linear response 2020-01-23 21:22:41 +01:00			`2 7 7 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
dipole RHF OK 2020-10-04 09:36:03 +02:00			`C 0. 0. 0.0`
			`O 0. 0. 2.132`