Hi,
I would like to compute the energy of a spherically symmetric carbon atom as reference atomic energy.
In DFT I would define a fractional occupation and this works fine.
However, when I do this in combination with a TCE task for a CCSD(T) calculation, I get many NANs.
Is there a way I can get this to work ?
Many thanks !
Best,
Jaap
Here is a minimal version of my input
start c
title "carbon"
echo
geometry units angstrom noautoz noautosym
C 0.00000000000000 0.00000000000000 0.00000000000000
symmetry c1
end
basis
* library 6-31+g*
end
dft
print "final vectors analysis"
fon partial 3 electrons 2.0 filled 2
xc hfexch
end
tce
dft
ccsd(t)
end
task tce energy
And the output
argument 1 = input.nw
============================== echo of input deck ==============================
start c
title "carbon"
echo
geometry units angstrom noautoz noautosym
C 0.00000000000000 0.00000000000000 0.00000000000000
symmetry c1
end
basis
* library 6-31+g*
end
dft
print "final vectors analysis"
fon partial 3 electrons 2.0 filled 2
xc hfexch
end
tce
dft
ccsd(t)
end
task tce energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = int1.cartesius.surfsara.nl
program = nwchem
date = Mon Nov 21 22:21:11 2016
compiled = Thu_May_16_10:50:54_2013
source = /scratch-local/tmp.KMlejPjj72/nwchem-6.1.1-src
nwchem branch = 6.1.1
input = input.nw
prefix = c.
data base = ./c.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
carbon
------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
C 0.00000000 0.00000000 0.00000000
library name resolved from: environment
library file name is: </hpc/sw/nwchem-6.1.1-intel-impi/data/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31+g* on all atoms
xc_inp: hfexch multiplicative factor not found.
NWChem DFT Module
-----------------
carbon
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 S 4.38000000E-02 1.000000
7 P 4.38000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31+g* 8 19 4s3p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 6
Alpha electrons : 3
Beta electrons : 3
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 19
number of shells: 8
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Hartree-Fock (Exact) Exchange 1.000
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -37.66349163
Non-variational initial energy
------------------------------
Total energy = -37.307831
1-e energy = -50.396409
2-e energy = 13.088579
HOMO = -0.078504
LUMO = -0.078504
Time after variat. SCF: 0.0
FON applied
tr(P*S): 0.6000000E+01
Time prior to 1st pass: 0.0
FON applied
tr(P*S): 0.6000000E+01
#quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0%
Integral file = ./c.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = ********
No. of bits per label = 8 No. of bits per value = 64
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.97 12974726
Stack Space remaining (MW): 13.11 13107002
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -37.3308286450 -3.73D+01 9.72D-03 2.32D-02 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 2 -37.3347878085 -3.96D-03 2.44D-03 2.49D-03 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 3 -37.3359033348 -1.12D-03 3.00D-04 3.62D-05 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 4 -37.3359334454 -3.01D-05 2.53D-04 1.31D-05 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 5 -37.3359487900 -1.53D-05 1.48D-04 4.69D-06 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 6 -37.3359562970 -7.51D-06 1.04D-04 2.10D-06 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 7 -37.3359597130 -3.42D-06 7.03D-05 9.90D-07 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 8 -37.3359612063 -1.49D-06 4.51D-05 5.10D-07 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 9 -37.3359618574 -6.51D-07 2.94D-05 2.38D-07 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 10 -37.3359621395 -2.82D-07 1.91D-05 1.02D-07 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 11 -37.3359622585 -1.19D-07 1.24D-05 4.34D-08 0.0
FON applied
tr(P*S): 0.6000000E+01
d= 0,ls=0.5,diis 12 -37.3359623087 -5.02D-08 8.03D-06 1.85D-08 0.0
FON applied
tr(P*S): 0.6000000E+01
Total DFT energy = -37.335962329892
One electron energy = -49.836947051407
Coulomb energy = 17.113636239181
Exchange-Corr. energy = -4.612651517666
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 0.000000000000
Total iterative time = 0.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.149522D+01
MO Center= 6.1D-18, -3.1D-17, 1.1D-17, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.996611 1 C s
Vector 2 Occ=2.000000D+00 E=-7.890989D-01
MO Center= -5.3D-16, 8.9D-16, -4.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.548387 1 C s 2 0.540074 1 C s
1 -0.230254 1 C s
Vector 3 Occ=6.666667D-01 E=-1.333291D-01
MO Center= 2.6D-19, -1.2D-15, 3.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.527212 1 C py 8 0.431896 1 C py
12 0.232746 1 C py
Vector 4 Occ=6.666667D-01 E=-1.333291D-01
MO Center= 2.5D-15, 2.5D-17, 1.0D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.505677 1 C px 7 0.414168 1 C px
11 0.223604 1 C px 5 0.195534 1 C pz
9 0.160149 1 C pz
Vector 5 Occ=6.666667D-01 E=-1.333291D-01
MO Center= -4.4D-17, -1.4D-16, 2.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.489527 1 C pz 9 0.400940 1 C pz
13 0.216463 1 C pz 3 -0.202180 1 C px
7 -0.165593 1 C px
Vector 6 Occ=0.000000D+00 E= 9.661162D-02
MO Center= -1.3D-14, -2.7D-14, 8.0D-15, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.429811 1 C s 6 -0.879663 1 C s
Vector 7 Occ=0.000000D+00 E= 1.376010D-01
MO Center= -4.7D-17, 2.8D-14, -7.3D-15, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.106223 1 C py 8 -0.496204 1 C py
13 -0.287101 1 C pz 4 -0.250644 1 C py
Vector 8 Occ=0.000000D+00 E= 1.376010D-01
MO Center= 1.1D-14, 6.0D-16, 2.4D-15, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.111379 1 C px 7 -0.498685 1 C px
13 0.257230 1 C pz 3 -0.251994 1 C px
Vector 9 Occ=0.000000D+00 E= 1.376010D-01
MO Center= 9.2D-16, -1.0D-15, -3.8D-15, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.075826 1 C pz 9 -0.482733 1 C pz
12 0.278859 1 C py 11 -0.266123 1 C px
5 -0.243933 1 C pz
Vector 10 Occ=0.000000D+00 E= 8.301595D-01
MO Center= 1.7D-17, -1.4D-14, 3.6D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.333661 1 C py 4 -1.069829 1 C py
12 -0.507220 1 C py 9 -0.346129 1 C pz
5 0.277655 1 C pz
Vector 11 Occ=0.000000D+00 E= 8.301595D-01
MO Center= -9.8D-16, -1.8D-17, -4.4D-17, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.376804 1 C px 3 -1.104437 1 C px
11 -0.523628 1 C px
Vector 12 Occ=0.000000D+00 E= 8.301595D-01
MO Center= -1.4D-16, 1.0D-15, 4.0D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.332672 1 C pz 5 -1.069035 1 C pz
13 -0.506844 1 C pz 8 0.345800 1 C py
4 -0.277392 1 C py
Vector 13 Occ=0.000000D+00 E= 9.333498D-01
MO Center= 7.6D-16, 1.2D-14, -8.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.471411 1 C s 2 -1.677811 1 C s
10 -0.866111 1 C s
Vector 14 Occ=0.000000D+00 E= 1.892987D+00
MO Center= -9.9D-17, 2.2D-17, 8.3D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.864961 1 C dxx 19 -0.810351 1 C dzz
18 -0.420735 1 C dyz
Vector 15 Occ=0.000000D+00 E= 1.892987D+00
MO Center= -7.4D-19, 5.1D-17, 2.0D-16, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.674422 1 C dxz 15 0.434682 1 C dxy
Vector 16 Occ=0.000000D+00 E= 1.892987D+00
MO Center= -2.2D-17, 4.1D-16, -3.4D-16, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.506747 1 C dyz 17 0.419516 1 C dyy
19 -0.419307 1 C dzz 15 0.155765 1 C dxy
Vector 17 Occ=0.000000D+00 E= 1.892987D+00
MO Center= 1.3D-16, 2.5D-17, -1.9D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.669251 1 C dxy 16 -0.433012 1 C dxz
Vector 18 Occ=0.000000D+00 E= 1.892987D+00
MO Center= -8.0D-17, 2.8D-16, -1.2D-16, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.905338 1 C dyy 18 -0.729463 1 C dyz
14 -0.499997 1 C dxx 19 -0.405340 1 C dzz
Vector 19 Occ=0.000000D+00 E= 4.196659D+00
MO Center= 2.6D-17, -9.8D-17, 4.3D-17, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.123767 1 C s 14 -1.787783 1 C dxx
17 -1.787783 1 C dyy 19 -1.787783 1 C dzz
6 1.132946 1 C s 1 -0.447545 1 C s
10 -0.316663 1 C s
Parallel integral file used 1 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
carbon
General Information
-------------------
Number of processors : 1
Wavefunction type : Restricted Kohn-Sham
No. of electrons : 6
Alpha electrons : 3
Beta electrons : 3
No. of orbitals : 38
Alpha orbitals : 19
Beta orbitals : 19
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 19
Number of AO shells : 8
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-07
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 100
Residual threshold : 0.10D-06
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
Memory Information
------------------
Available GA space size is 26214039 doubles
Available MA space size is 26213008 doubles
Maximum block size 20 doubles
tile_dim = 16
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 3 doubles 0 1
2 beta a 3 doubles 3 1
3 alpha a 16 doubles 6 3
4 beta a 16 doubles 22 3
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
#quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0%
Integral file = ./c.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = ********
No. of bits per label = 8 No. of bits per value = 64
Fock matrix recomputed
1-e file size = 361
1-e file name = ./c.f1
Cpu & wall time / sec 0.0 0.0
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 356307
2-e (intermediate) file name = ./c.v2i
Cpu & wall time / sec 0.0 0.0
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 228290
2-e file name = ./c.v2
Cpu & wall time / sec 0.0 0.0
do_pt = F
do_lam_pt = F
do_cr_pt = F
do_lcr_pt = F
do_2t_pt = F
T1-number-of-tasks 1
t1 file size = 48
t1 file name = ./c.t1
t1 file handle = -999
T2-number-of-boxes 2
t2 file size = 4608
t2 file name = ./c.t2
t2 file handle = -996
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1************************************ 0.0 0.0 0.0
2************************************ 0.0 0.0 0.0
3 Infinity****************** 0.0 0.0 0.0
4 NaN****************** 0.0 0.0 0.0
5 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 NaN NaN 0.0 0.0 0.0
7 NaN NaN 0.0 0.0 0.0
8 NaN NaN 0.0 0.0 0.0
9 NaN NaN 0.0 0.0 0.0
10 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 10 5
11 NaN NaN 0.0 0.0 0.0
12 NaN NaN 0.0 0.0 0.0
13 NaN NaN 0.0 0.0 0.0
14 NaN NaN 0.0 0.0 0.0
15 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 15 5
16 NaN NaN 0.0 0.0 0.0
17 NaN NaN 0.0 0.0 0.0
18 NaN NaN 0.0 0.0 0.0
19 NaN NaN 0.0 0.0 0.0
20 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 20 5
21 NaN NaN 0.0 0.0 0.0
22 NaN NaN 0.0 0.0 0.0
23 NaN NaN 0.0 0.0 0.0
24 NaN NaN 0.0 0.0 0.0
25 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 25 5
26 NaN NaN 0.0 0.0 0.0
27 NaN NaN 0.0 0.0 0.0
28 NaN NaN 0.0 0.0 0.0
29 NaN NaN 0.0 0.0 0.0
30 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 30 5
31 NaN NaN 0.0 0.0 0.0
32 NaN NaN 0.0 0.0 0.0
33 NaN NaN 0.0 0.0 0.0
34 NaN NaN 0.0 0.0 0.0
35 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 35 5
36 NaN NaN 0.0 0.0 0.0
37 NaN NaN 0.0 0.0 0.0
38 NaN NaN 0.0 0.0 0.0
39 NaN NaN 0.0 0.0 0.0
40 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 40 5
41 NaN NaN 0.0 0.0 0.0
42 NaN NaN 0.0 0.0 0.0
43 NaN NaN 0.0 0.0 0.0
44 NaN NaN 0.0 0.0 0.0
45 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 45 5
46 NaN NaN 0.0 0.0 0.0
47 NaN NaN 0.0 0.0 0.0
48 NaN NaN 0.0 0.0 0.0
49 NaN NaN 0.0 0.0 0.0
50 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 50 5
51 NaN NaN 0.0 0.0 0.0
52 NaN NaN 0.0 0.0 0.0
53 NaN NaN 0.0 0.0 0.0
54 NaN NaN 0.0 0.0 0.0
55 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 55 5
56 NaN NaN 0.0 0.0 0.0
57 NaN NaN 0.0 0.0 0.0
58 NaN NaN 0.0 0.0 0.0
59 NaN NaN 0.0 0.0 0.0
60 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 60 5
61 NaN NaN 0.0 0.0 0.0
62 NaN NaN 0.0 0.0 0.0
63 NaN NaN 0.0 0.0 0.0
64 NaN NaN 0.0 0.0 0.0
65 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 65 5
66 NaN NaN 0.0 0.0 0.0
67 NaN NaN 0.0 0.0 0.0
68 NaN NaN 0.0 0.0 0.0
69 NaN NaN 0.0 0.0 0.0
70 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 70 5
71 NaN NaN 0.0 0.0 0.0
72 NaN NaN 0.0 0.0 0.0
73 NaN NaN 0.0 0.0 0.0
74 NaN NaN 0.0 0.0 0.0
75 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 75 5
76 NaN NaN 0.0 0.0 0.0
77 NaN NaN 0.0 0.0 0.0
78 NaN NaN 0.0 0.0 0.0
79 NaN NaN 0.0 0.0 0.0
80 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 80 5
81 NaN NaN 0.0 0.0 0.0
82 NaN NaN 0.0 0.0 0.0
83 NaN NaN 0.0 0.0 0.0
84 NaN NaN 0.0 0.0 0.0
85 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 85 5
86 NaN NaN 0.0 0.0 0.0
87 NaN NaN 0.0 0.0 0.0
88 NaN NaN 0.0 0.0 0.0
89 NaN NaN 0.0 0.0 0.0
90 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 90 5
91 NaN NaN 0.0 0.0 0.0
92 NaN NaN 0.0 0.0 0.0
93 NaN NaN 0.0 0.0 0.0
94 NaN NaN 0.0 0.0 0.0
95 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 95 5
96 NaN NaN 0.0 0.0 0.0
97 NaN NaN 0.0 0.0 0.0
98 NaN NaN 0.0 0.0 0.0
99 NaN NaN 0.0 0.0 0.0
100 NaN NaN 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 100 5
------------------------------------------------------------------------
ccsd_energy_loc: maxiter exceeded 101
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
25: task tce energy
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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