Can somebody help me with this:
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Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.3.2 release
Git: Rev {} zzzzzzz
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)
Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
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Psi4 started on: Wednesday, 23 April 2025 01:08PM
Process ID: 845116
Host: avitalsh-labpc5
PSIDATADIR: /usr/share/psi4
Memory: 500.0 MiB
Threads: 12
==> Input File <==
PSI4 Input File
molecule
{
-1 1
C 0.00000000 0.00000000 -0.21071200
H 0.00000000 1.07423200 -0.20898100
H 0.93031200 -0.53711600 -0.20898100
H -0.93031200 -0.53711600 -0.20898100
Cl 0.00000000 0.00000000 1.86665200
O 0.00000000 0.00000000 -3.21051600
H 0.00000000 0.00000000 -4.15773300
}
set
{
basis cc-pvdz
scf_type df
}
en, wfn = energy(cc-pvdz, return_wfn = True)
nbo = NBOWriter(wfn)
nbo.write(“mo1.37”)
nbo.write(“mo1.39”)
Traceback (most recent call last):
File “/usr/bin/psi4”, line 287, in
exec(content)
File “”, line 32, in
NameError: name ‘cc’ is not defined
Printing out the relevant lines from the Psithon → Python processed input file:
H 0.00000000 0.00000000 -4.15773300
“”“)
core.IO.set_default_namespace(”")
core.set_global_option(“BASIS”, “cc-pvdz”)
core.set_global_option(“SCF_TYPE”, “df”)
→ en, wfn = energy(cc-pvdz, return_wfn = True)
nbo = NBOWriter(wfn)
nbo.write(“mo1.37”)
nbo.write(“mo1.39”)
Psi4 stopped on: Wednesday, 23 April 2025 01:08PM
Psi4 wall time for execution: 0:00:00.00
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.