I just installed the latest psi4 (1.4rc2.dev102) with python bindings (anconda3, python 3.6). I wanted to perform a dct calculation on a simple molecule but get the following error after the first scf:
input:
import psi4
R = 0.7414
h2 = psi4.geometry("""
0 1
H
H 1 {0}
""".format(R)
)
psi4.set_options({"SCF_TYPE": "DF",
"BASIS": "cc-pvdz" ,
"DF_BASIS_DCT": "cc-pvdz"})
psi4.energy('dct')
truncated output:
…
@DF-RHF iter SAD: -0.84989757634121 -8.49898e-01 0.00000e+00
@DF-RHF iter 1: -1.12605731624506 -2.76160e-01 1.03557e-02 DIIS
@DF-RHF iter 2: -1.12862892066166 -2.57160e-03 1.86792e-03 DIIS
@DF-RHF iter 3: -1.12871581850380 -8.68978e-05 7.88416e-05 DIIS
@DF-RHF iter 4: -1.12871589352432 -7.50205e-08 1.52376e-06 DIIS
@DF-RHF iter 5: -1.12871589358190 -5.75804e-11 2.89212e-09 DIIS
Energy and wave function converged.
. ........
***********************************************************************************
* Density Cumulant Theory *
* by Alexander Sokolov, Andy Simmonett, and Xiao Wang *
***********************************************************************************
************************************************
* Density Fitting Module in DCT *
* by Xiao Wang *
************************************************
Could not find requested basisset (DF_BASIS_DCT).E