Hello,
I have recently started using PSI4 to investigate non-covalent interactions. So far, it has has been very easy to use the PSI4 Manual to learn and troubleshoot.
I have been able to optimize geometries for a range of small dimers (see list below). The initial geometry for each dimer has been taken from reference databases or from minimums found in potential energy surface studies (water-CO potential energy surface example). So far, all initial geometries have quickly converged to a final geometry that agrees with published results.
Successful Dimers:
- Water-Nitrogen
- Water-Hydrogen
- Water-Carbon Monoxide
- Water-Carbon Dioxide
- Water-Water
- Water-Methanol
- Methanol-Methanol
- Water-Ethene
- Water-Methane
- Water-Benzene
- Methanol-Benzene
Since PSI4 is new to me, the early geometry optimization successes have been very encouraging. However, I can’t seem to get water-oxygen optimizations to make it past even the first SCF calculation. I have tried starting the optimization from several local minimum geometries suggested in existing publications.
No matter what geometry I start with, the first SCF calculation fails to converge. The RMS force quickly gets stuck at a fixed value (after 2-4 iterations). I pasted input/output files below as an example. All other input/output files for different starting geometries look the same and fail to converge the same way. I can also get the geometry optimization for each monomer (water and oxygen) to converge without issues. I can also re-run any of my prior dimer geometry optimizations and they all succeed.
I installed PSI4 about a month ago by following the youtube tutorial. I ran “>>> conda update psi4” this morning and it looks like all the necessary packages are up to date.
Thank you in advance for any helpful suggestions!
John
INPUT/OUTPUT
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.1 release
Git: Rev {HEAD} add49b9
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. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)
-----------------------------------------------------------------------
Psi4 started on: Saturday, 27 January 2018 08:41AM
Process ID: 3033
PSIDATADIR: /home/john/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
molecule water_oxygen {
0 1
O -4.93530 1.42742 0.02071
H -3.96468 1.40692 -0.03494
H -5.21378 1.69080 -0.86939
0 1
O -2.09037 1.32328 -0.23319
O -0.90463 1.55085 -0.07752
}
set basis aug-cc-pVDZ
optimize(‘mp2’, molecule=water_oxygen)
gradient() will perform analytic gradient computation.
*** tstart() called on john-XPS-8500
*** at Sat Jan 27 08:41:35 2018
SCF Algorithm Type (re)set to DF.
*** tstart() called on john-XPS-8500
*** at Sat Jan 27 08:41:35 2018
=> Loading Basis Set <=
Name: AUG-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 4-5 entry O line 243 file /home/john/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs
atoms 2-3 entry H line 35 file /home/john/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -2.213426381136 -0.011066361750 0.131707758527 15.994914619560
H -1.242806381136 -0.031566361750 0.076057758527 1.007825032070
H -2.491906381136 0.252313638250 -0.758392241473 1.007825032070
O 0.631503618864 -0.115206361750 -0.122192241473 15.994914619560
O 1.817243618864 0.112363638250 0.033477758527 15.994914619560
Running in c1 symmetry.
Rotational constants: A = 11.17147 B = 0.11554 C = 0.11504 [cm^-1]
Rotational constants: A = 334912.10099 B = 3463.69086 C = 3448.71225 [MHz]
Nuclear repulsion = 63.044136633702578
Charge = 0
Multiplicity = 1
Electrons = 26
Nalpha = 13
Nbeta = 13
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: AUG-CC-PVDZ
Blend: AUG-CC-PVDZ
Number of shells: 37
Number of basis function: 87
Number of Cartesian functions: 93
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (AUG-CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 4-5 entry O line 269 file /home/john/psi4conda/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
atoms 2-3 entry H line 69 file /home/john/psi4conda/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
==> Pre-Iterations <==
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
A 87 87 0 0 0 0
Total 87 87 13 13 13 0
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 375
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (AUG-CC-PVDZ AUX)
Blend: AUG-CC-PVDZ-JKFIT
Number of shells: 108
Number of basis function: 322
Number of Cartesian functions: 373
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 4.1960223419E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -225.43213660302001 -2.25432e+02 2.63265e-02
@DF-RHF iter 1: -225.54205735639104 -1.09921e-01 3.75220e-03
@DF-RHF iter 2: -225.57992230664800 -3.78650e-02 1.79354e-03 DIIS
@DF-RHF iter 3: -225.58883653832549 -8.91423e-03 3.97442e-04 DIIS
@DF-RHF iter 4: -225.58954644858474 -7.09910e-04 1.47441e-04 DIIS
@DF-RHF iter 5: -225.58964811824112 -1.01670e-04 6.74779e-05 DIIS
@DF-RHF iter 6: -225.58966754518323 -1.94269e-05 2.59817e-05 DIIS
@DF-RHF iter 7: -225.58967178668473 -4.24150e-06 6.44490e-06 DIIS
@DF-RHF iter 8: -225.58967234673540 -5.60051e-07 3.16355e-06 DIIS
@DF-RHF iter 9: -225.58967255757321 -2.10838e-07 2.18393e-06 DIIS
@DF-RHF iter 10: -225.58967277581763 -2.18244e-07 1.91396e-06 DIIS
@DF-RHF iter 11: -225.58967294153132 -1.65714e-07 1.89373e-06 DIIS
@DF-RHF iter 12: -225.58967306431654 -1.22785e-07 1.89352e-06 DIIS
@DF-RHF iter 13: -225.58967308423269 -1.99161e-08 1.89362e-06 DIIS
@DF-RHF iter 14: -225.58967143548691 1.64875e-06 1.88441e-06 DIIS
@DF-RHF iter 15: -225.58965855160824 1.28839e-05 3.29246e-06 DIIS
@DF-RHF iter 16: -225.58964283129225 1.57203e-05 1.33500e-05 DIIS
@DF-RHF iter 17: -225.58962758227077 1.52490e-05 2.70991e-05 DIIS
@DF-RHF iter 18: -225.58963714468427 -9.56241e-06 1.80880e-05 DIIS
@DF-RHF iter 19: -225.58963185122570 5.29346e-06 2.30036e-05 DIIS
@DF-RHF iter 20: -225.58963536613956 -3.51491e-06 1.96894e-05 DIIS
@DF-RHF iter 21: -225.58963329027972 2.07586e-06 2.16340e-05 DIIS
@DF-RHF iter 22: -225.58963460026777 -1.30999e-06 2.03995e-05 DIIS
@DF-RHF iter 23: -225.58963380752544 7.92742e-07 2.11447e-05 DIIS
@DF-RHF iter 24: -225.58963429896704 -4.91442e-07 2.06817e-05 DIIS
@DF-RHF iter 25: -225.58963399898221 2.99985e-07 2.09641e-05 DIIS
@DF-RHF iter 26: -225.58963418374773 -1.84766e-07 2.07900e-05 DIIS
@DF-RHF iter 27: -225.58963407060190 1.13146e-07 2.08966e-05 DIIS
@DF-RHF iter 28: -225.58963414012254 -6.95206e-08 2.08311e-05 DIIS
@DF-RHF iter 29: -225.58963409749788 4.26247e-08 2.08712e-05 DIIS
@DF-RHF iter 30: -225.58963412366560 -2.61677e-08 2.08466e-05 DIIS
@DF-RHF iter 31: -225.58963410761444 1.60512e-08 2.08617e-05 DIIS
@DF-RHF iter 32: -225.58963411746424 -9.84980e-09 2.08524e-05 DIIS
@DF-RHF iter 33: -225.58963411142128 6.04297e-09 2.08581e-05 DIIS
@DF-RHF iter 34: -225.58963411513005 -3.70878e-09 2.08546e-05 DIIS
@DF-RHF iter 35: -225.58963411285450 2.27556e-09 2.08568e-05 DIIS
@DF-RHF iter 36: -225.58963411425020 -1.39570e-09 2.08554e-05 DIIS
@DF-RHF iter 37: -225.58963411339363 8.56573e-10 2.08562e-05 DIIS
@DF-RHF iter 38: -225.58963411391912 -5.25489e-10 2.08558e-05 DIIS
@DF-RHF iter 39: -225.58963411359778 3.21336e-10 2.08561e-05 DIIS
@DF-RHF iter 40: -225.58963411379463 -1.96849e-10 2.08559e-05 DIIS
@DF-RHF iter 41: -225.58963411367321 1.21418e-10 2.08560e-05 DIIS
@DF-RHF iter 42: -225.58963411374776 -7.45501e-11 2.08559e-05 DIIS
@DF-RHF iter 43: -225.58963411370252 4.52474e-11 2.08560e-05 DIIS
@DF-RHF iter 44: -225.58963411373054 -2.80238e-11 2.08559e-05 DIIS
@DF-RHF iter 45: -225.58963411371366 1.68825e-11 2.08559e-05 DIIS
@DF-RHF iter 46: -225.58963411372378 -1.01181e-11 2.08559e-05 DIIS
@DF-RHF iter 47: -225.58963411371732 6.45173e-12 2.08559e-05 DIIS
@DF-RHF iter 48: -225.58963411372090 -3.58114e-12 2.08559e-05 DIIS
@DF-RHF iter 49: -225.58963411371914 1.76215e-12 2.08559e-05 DIIS
@DF-RHF iter 50: -225.58963411372068 -1.53477e-12 2.08559e-05 DIIS
@DF-RHF iter 51: -225.58963411371968 9.94760e-13 2.08559e-05 DIIS
@DF-RHF iter 52: -225.58963411371931 3.69482e-13 2.08559e-05 DIIS
@DF-RHF iter 53: -225.58963411371971 -3.97904e-13 2.08559e-05 DIIS
@DF-RHF iter 54: -225.58963411371965 5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 55: -225.58963411371977 -1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 56: -225.58963411371991 -1.42109e-13 2.08559e-05 DIIS
@DF-RHF iter 57: -225.58963411372022 -3.12639e-13 2.08559e-05 DIIS
@DF-RHF iter 58: -225.58963411371928 9.37916e-13 2.08559e-05 DIIS
@DF-RHF iter 59: -225.58963411371954 -2.55795e-13 2.08559e-05 DIIS
@DF-RHF iter 60: -225.58963411371943 1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 61: -225.58963411371934 8.52651e-14 2.08559e-05 DIIS
@DF-RHF iter 62: -225.58963411371946 -1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 63: -225.58963411371951 -5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 64: -225.58963411371977 -2.55795e-13 2.08559e-05 DIIS
@DF-RHF iter 65: -225.58963411372005 -2.84217e-13 2.08559e-05 DIIS
@DF-RHF iter 66: -225.58963411371951 5.40012e-13 2.08559e-05 DIIS
@DF-RHF iter 67: -225.58963411371991 -3.97904e-13 2.08559e-05 DIIS
@DF-RHF iter 68: -225.58963411371957 3.41061e-13 2.08559e-05 DIIS
@DF-RHF iter 69: -225.58963411371957 0.00000e+00 2.08559e-05 DIIS
@DF-RHF iter 70: -225.58963411371980 -2.27374e-13 2.08559e-05 DIIS
@DF-RHF iter 71: -225.58963411371951 2.84217e-13 2.08559e-05 DIIS
@DF-RHF iter 72: -225.58963411371946 5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 73: -225.58963411371954 -8.52651e-14 2.08559e-05 DIIS
@DF-RHF iter 74: -225.58963411372002 -4.83169e-13 2.08559e-05 DIIS
@DF-RHF iter 75: -225.58963411371963 3.97904e-13 2.08559e-05 DIIS
@DF-RHF iter 76: -225.58963411372017 -5.40012e-13 2.08559e-05 DIIS
@DF-RHF iter 77: -225.58963411371985 3.12639e-13 2.08559e-05 DIIS
@DF-RHF iter 78: -225.58963411371946 3.97904e-13 2.08559e-05 DIIS
@DF-RHF iter 79: -225.58963411371965 -1.98952e-13 2.08559e-05 DIIS
@DF-RHF iter 80: -225.58963411371937 2.84217e-13 2.08559e-05 DIIS
@DF-RHF iter 81: -225.58963411371951 -1.42109e-13 2.08559e-05 DIIS
@DF-RHF iter 82: -225.58963411371946 5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 83: -225.58963411371951 -5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 84: -225.58963411371963 -1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 85: -225.58963411371968 -5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 86: -225.58963411371957 1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 87: -225.58963411371946 1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 88: -225.58963411371957 -1.13687e-13 2.08559e-05 DIIS
@DF-RHF iter 89: -225.58963411371974 -1.70530e-13 2.08559e-05 DIIS
@DF-RHF iter 90: -225.58963411371997 -2.27374e-13 2.08559e-05 DIIS
@DF-RHF iter 91: -225.58963411371988 8.52651e-14 2.08559e-05 DIIS
@DF-RHF iter 92: -225.58963411371931 5.68434e-13 2.08559e-05 DIIS
@DF-RHF iter 93: -225.58963411372014 -8.24230e-13 2.08559e-05 DIIS
@DF-RHF iter 94: -225.58963411372005 8.52651e-14 2.08559e-05 DIIS
@DF-RHF iter 95: -225.58963411371980 2.55795e-13 2.08559e-05 DIIS
@DF-RHF iter 96: -225.58963411371977 2.84217e-14 2.08559e-05 DIIS
@DF-RHF iter 97: -225.58963411371934 4.26326e-13 2.08559e-05 DIIS
@DF-RHF iter 98: -225.58963411371985 -5.11591e-13 2.08559e-05 DIIS
@DF-RHF iter 99: -225.58963411371980 5.68434e-14 2.08559e-05 DIIS
@DF-RHF iter 100: -225.58963411371946 3.41061e-13 2.08559e-05 DIIS
==> Post-Iterations <==
Failed to converge.
Iterations did not converge.
Traceback (most recent call last):
File “/home/john/psi4conda/bin/psi4”, line 248, in
exec(content)
File “”, line 32, in
File “/home/john/psi4conda/lib//python3.5/site-packages/psi4/driver/driver.py”, line 1050, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File “/home/john/psi4conda/lib//python3.5/site-packages/psi4/driver/driver.py”, line 606, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/john/psi4conda/lib//python3.5/site-packages/psi4/driver/procrouting/proc.py”, line 163, in select_mp2_gradient
return func(name, **kwargs)
File “/home/john/psi4conda/lib//python3.5/site-packages/psi4/driver/procrouting/proc.py”, line 2105, in run_dfmp2_gradient
ref_wfn = scf_helper(name, **kwargs) # C1 certified
File “/home/john/psi4conda/lib//python3.5/site-packages/psi4/driver/procrouting/proc.py”, line 1330, in scf_helper
e_scf = scf_wfn.compute_energy()
RuntimeError:
Fatal Error: Iterations did not converge.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495011512596/work/psi4/src/psi4/libparallel/process.cc on line: 194
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::die_if_not_converged()
psi::scf::HF::finalize_E()
psi::scf::HF::compute_energy()
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.