Hi there,
I’m trying to use the newest Psi4 version to produce wavefunctions at CCSD(T)/cc-pVTZ level. But an error occured,
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Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.1rc1
Git: Rev {HEAD} 6db9b1f
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,
submitted.
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Psi4 started on: Tuesday, 31 March 2020 09:05PM
Process ID: 33706
PSIDATADIR: /root/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
molecule A {
N 1.31083164924678 -0.38646619390077 0.00000187474983
H 1.17910417352682 -1.40281776778624 -0.00000115748311
}
set basis cc-pvtz
grad, wfn = gradient (‘CCSD(T)’, return_wfn=true)
fchk_writer = psi4.FCHKWriter(wfn)
fchk_writer.write(‘HN_CCSD2T_wf.fchk’)
Traceback (most recent call last):
File “/root/psi4conda/bin/psi4”, line 247, in
exec(content)
File “”, line 28, in
NameError: name ‘true’ is not defined
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
What could I do? I would greatly appreciate any advices.
Will