Dear friends,
I‘m a new user of Psi4. Now I’m facing some troubles with a SAPT calculation. Here my output file.
-----------------------------------------------------------------------
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: Monday, 28 October 2019 05:58PM
Process ID: 3042
Host: localhost.localdomain
PSIDATADIR: /home/mad-yang/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
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# sapt test
memory 2000 mb
set basis jun-cc-pVDZ
molecule {
0 1
C -3.99749 -1.47950 -1.45646
C -4.37769 -2.56559 -0.66806
C -3.40657 -3.34683 -0.04183
C -2.05527 -3.04093 -0.20281
C -1.67507 -1.95478 -0.99110
C -2.64611 -1.17490 -1.61906
H -2.34950 -0.32985 -2.23458
H -4.75441 -0.87161 -1.94504
H -1.29812 -3.64842 0.28599
H -0.62202 -1.71614 -1.11513
H -5.43068 -2.80380 -0.54289
H -3.70259 -4.19407 0.57110
C -1.83150 2.51796 3.65762
C -2.23623 1.38304 4.36059
C -2.68944 0.25949 3.66952
C -2.73803 0.27118 2.27599
C -2.33307 1.40548 1.57299
C -1.87978 2.52918 2.26356
H -1.56457 3.41295 1.71568
H -1.47862 3.39336 4.19611
H -3.09092 -0.60367 1.73571
H -2.37183 1.41045 0.48713
H -2.19861 1.37414 5.44653
H 3.00491 -0.62547 4.21538
}
auto_fragments('')
energy('sapt0')
--------------------------------------------------------------------------
Memory set to 1.863 GiB by Python driver.
Traceback (most recent call last):
File "/home/mad-yang/psi4conda/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 50, in <module>
TypeError: auto_fragments() takes 0 positional arguments but 1 was given
Printing out the relevant lines from the Psithon --> Python processed input file:
H -2.37183 1.41045 0.48713
H -2.19861 1.37414 5.44653
H 3.00491 -0.62547 4.21538
""")
core.IO.set_default_namespace("")
--> auto_fragments('')
energy('sapt0')
Psi4 stopped on: Monday, 28 October 2019 05:58PM
Psi4 wall time for execution: 0:00:00.03
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
I did not know what was the problem, so please help me with it.
Thanks in advance for your help,
Regards,
liangliang