/usr/share/doc/mpqc/examples/ksh2o.in is in mpqc 2.3.1-11ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 | molecule:
O 0.172 0.000 0.000
H 0.745 0.000 0.754
H 0.745 0.000 -0.754
optimize: yes
checkpoint: no
method: KS (xc = XALPHA)
basis: 6-31G*
|