Hi, I started to use Psi4 for generating Arkane input files but I got an error message from Arkane below
arkane.exceptions.LogError: Unable to find zero-point energy in Psi4 output file
The reason why I got this message is that correlation ZPE doesn’t exist in frequency file and I searched for how I can calculate correlation ZPE with Psi4 but I couldn’t find it. Is it possible to calculate correlation ZPE with Psi4? I added my simple code below
memory 16 GB
set_num_threads(10)
molecule dodecane {
0 1
C -5.4765 -3.683 0.1525
H -5.5434 -6.2154 1.2234
C -6.837 -7.3047 -0.1208
C -6.4577 -4.8082 -0.1354
H -4.9414 -6.3166 -0.4326
H -5.1795 -3.6815 1.2061
H -4.5742 -3.7833 -0.4591
H -5.9338 -2.7145 -0.0729
C -5.847 -6.1757 0.1701
H -6.7591 -4.7617 -1.1883
H -7.3611 -4.6606 0.4677
H -5.9226 -8.713 1.2382
H -6.3017 -11.2104 1.2531
C -6.226 -8.6732 0.1849
H -7.1404 -7.2649 -1.1741
H -7.7424 -7.1637 0.4821
C -7.2161 -9.8022 -0.106
H -7.5195 -9.7624 -1.1593
H -5.3206 -8.8142 -0.4179
C -6.6051 -11.1706 0.1998
H -6.6808 -13.7078 1.268
H -8.1215 -9.6611 0.4969
C -7.5952 -12.2996 -0.0911
H -7.8986 -12.2599 -1.1444
H -5.6997 -11.3116 -0.4031
C -6.9842 -13.6681 0.2147
H -9.2471 -17.1894 0.5534
H -8.5006 -12.1586 0.5117
C -7.9743 -14.7971 -0.0761
H -8.8798 -14.6561 0.5266
H -6.0788 -13.8091 -0.3881
C -7.3636 -16.1646 0.2295
H -8.6419 -17.2913 -1.1118
H -8.2779 -14.7575 -1.1294
C -8.3448 -17.2897 -0.0582
H -7.8876 -18.2582 0.1672
H -6.4602 -16.3123 -0.3736
H -7.0622 -16.211 1.2825
}
set {
maxiter 200
basis 6-31G(d,p)
scf_type pk
reference rhf
e_convergence 1e-2
d_convergence 1e-2
}