/usr/share/psi4/samples/scf-guess-read2/input.dat is in psi4-data 1:1.1-5.
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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 | #! Test if the the guess read in the same basis converges.
molecule oxygen {
0 1
O
O 1 1.2
}
set reference rhf
set basis cc-pVDZ
set guess sad
energy('scf')
set guess read
energy('scf')
# ROHF
oxygen.set_multiplicity(3)
set reference rohf
set guess sad
energy('scf')
set guess read
energy('scf')
# UHF
set reference uhf
set guess sad
energy('scf')
set guess read
energy('scf')
|