Error in running on centos (undefinted name ‘true’)

Hi there,

I’m trying to use the newest Psi4 version to produce wavefunctions at CCSD(T)/cc-pVTZ level. But an error occured,


-----------------------------------------------------------------------
      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.

-----------------------------------------------------------------------


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

No, you’re not using the newest Psi4 version. You’re using a version a few years out of date. Get a newer version here.

Thanks! It have been updated to v1.3.2. But the error still.


-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.3.2 release

                     Git: Rev {HEAD} ecbda83 


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

-----------------------------------------------------------------------


Psi4 started on: Saturday, 04 April 2020 09:02PM

Process ID: 16858
Host:       amax
PSIDATADIR: /root/psi4conda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==


memory 8000mb

molecule HO {
O
H 1 2.70061993
}

set basis cc-pvtz
grad, wfn = gradient (‘CCSD(T)’, return_wfn=true)
fchk_writer = psi4.FCHKWriter(wfn)
fchk_writer.write(‘cisHNSO_CCSD2T_wf.fchk’)

Memory set to 7.451 GiB by Python driver.

Traceback (most recent call last):
File “/root/psi4conda/bin/psi4”, line 287, in
exec(content)
File “”, line 26, in

NameError: name ‘true’ is not defined

Printing out the relevant lines from the Psithon --> Python processed input file:
O
H 1 2.70061993
“”",“HO”)
core.IO.set_default_namespace(“HO”)
core.set_global_option(“BASIS”, “cc-pvtz”)
–> grad, wfn = gradient (‘CCSD(T)’, return_wfn=true)
fchk_writer = psi4.core.FCHKWriter(wfn)
fchk_writer.write(‘cisHNSO_CCSD2T_wf.fchk’)

Psi4 stopped on: Saturday, 04 April 2020 09:02PM
Psi4 wall time for execution: 0:00:00.01

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.


Hmm, our parser is a bit pickier than I thought. Change true to True with an uppercase t. I’ll file an issue about getting this alternate capitalization accepted.

If the computation works then, mark this post as solving it by clicking the “Solution” checkbox, so I know this issue is all taken care of!