2
# This test case includes extra commands to do a complete test.
5
ECCSD = -0.039919706944083
8
# Make sure we are running in Psi
10
puts "Not running within Psi!!!"
14
# Attempt to load psi3
18
puts "Error: Unable to load psi3.rb"
19
puts " Make sure that either the binaries are installed"
20
puts " in the correct place, or that PSIDATADIR is set."
24
# Attempt to load testcases
28
puts "Error: Unable to load testcases.rb"
29
puts " Make sure that either the binaries are installed"
30
puts " in the correct place, or that PSIDATADIR is set."
38
[ "H", 0.0, 0.0, 0.0 ],
39
[ "H", 0.0, 0.0, 1.0 ]
43
Psi::basis = "cc-pVDZ"
45
# Clean Psi scratch files
48
# Set the final desired wavefunction
49
Psi::wavefunction = "ccsd_t"
54
# Run scf (which internally runs cints)
57
# Run ccenergy to compute ccsd energy
60
# Clean the scratch out
66
retcode |= test_nuclear_repulsion(ENUC)
67
retcode |= test_scf_energy(ESCF)
68
retcode |= test_ccsd_energy(ECCSD)