/usr/share/psi4/samples/cc32/test.in 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 | #! CC3/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996)
molecule h2o {
units bohr
O 0.0 0.00000000 -0.00900000
H 0.0 -1.51526300 -1.05889800
H 0.0 1.51526300 -1.05889800
}
set {
basis cc-pVDZ
}
energy("cc3")
escf = -76.024038511513183 #TEST
ecc3 = -76.241273893572554 #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(ecc3, get_variable("CC3 TOTAL ENERGY"), 7, "CC3 energy") #TEST
|