Hi there, I have been trying to run Psi4 for the following input file. For other systems, the job succeeded, not for this.
memory 12 gb
set_num_threads(8)
molecule {
C 0.000000000 -0.063744210 2.420540900
C 0.000000000 0.781335720 -1.135439120
H 0.000000000 1.021693960 2.342380380
H 0.888283070 -0.461319110 1.933071940
H -0.888283070 -0.461319110 1.933071940
H 0.000000000 -0.353636060 3.469451950
H 0.000000000 1.374653490 -2.051144420
H -0.880430020 1.063105540 -0.555809180
units angstrom
}
set {
basis def2-qzvppd
}
set {
scf_type direct
DFCC False
Freeze_core True
reference rhf
}
scf_en, scf_wfn = energy('scf', return_wfn=True)
fchk(scf_wfn, 'ethane_scf.fchk')
ccsd_en, ccsd_wfn = properties('ccsd',properties=['polarizability'], return_wfn=True, ref_wfn=scf_wfn)
fchk(ccsd_wfn, 'ethane_ccsd.fchk')
I have installed Psi4 from miniconda. The first few lines of the output are,
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.5 release
Git: Rev {HEAD} e9f4d6d
In my guess, the SCF calculation is performed properly, but not the CCSD. The last few lines are,
*** tstop() called on mslab-HP-ProDesk-400-G7-Microtower-PC at Thu Dec 30 14:16:08 2021
Module time:
user time = 74.39 seconds = 1.24 minutes
system time = 0.32 seconds = 0.01 minutes
total time = 10 seconds = 0.17 minutes
Total time:
user time = 74.39 seconds = 1.24 minutes
system time = 0.32 seconds = 0.01 minutes
total time = 10 seconds = 0.17 minutes
FCHKWriter: !WARNING! method 'HF'' renamed to label 'HF'.
FCHKWriter: Writing ethane_scf.fchk with label ' SCF Density'.
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 8
Number of atoms: 8
Number of AO shells: 104
Number of SO shells: 104
Number of primitives: 146
Number of atomic orbitals: 386
Number of basis functions: 324
Number of irreps: 1
Integral cutoff 1.00e-12
Number of functions per irrep: [ 324 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 839886410 non-zero two-electron integrals.
Stored in file 33.
*** tstart() called on mslab-HP-ProDesk-400-G7-Microtower-PC
*** at Thu Dec 30 14:17:01 2021
Wfn Parameters:
--------------------
Wavefunction = CCSD
Number of irreps = 1
Number of MOs = 324
Number of active MOs = 322
AO-Basis = NONE
Semicanonical = false
Reference = RHF
Print Level = 1
IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 324 2 7 0 315 0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 2
I was monitoring the output by tail -f, at the last line, it stopped for wuite sometime. Upon pressing ctrl-c, I get this,
[1]+ Killed psi4 ethane.in
But I didn’t killed any job.
Any help is appreciated.