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argument 1 = orbitals.nw
============================== echo of input deck ==============================
##
## Example of how to generate cube file for a range of molecular
## orbitals using python and dplot.
##
title "Python molecular orbital dplot test"
echo
start test
geometry "system" units angstroms nocenter noautoz noautosym
N 0.0 0.0 -0.549
N 0.0 0.0 0.549
end
set geometry "system"
basis
N library 6-31G*
end
dft
xc pbe0
end
task dft energy
python
# plot lowest 10 orbitals, i.e, up to LUMO+2
orbmin = 1
orbmax = 10
orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0
for iorb in orbs:
fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals
str = '''
dplot
title "Molecular Orbital {orb}"
limitxyz
-2.0 2.0 50
-2.0 2.0 50
-4.0 4.0 100
orbitals view; 1; {orb}
spin total
gaussian
output {out}
end
'''.format(orb=iorb, out=fname)
input_parse (str)
dplot ()
end
task python
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = edge
program = /work/klopata/nwchem/nwchem-dev-local2/bin/LINUX64/nwchem
date = Wed Aug 17 16:53:36 2016
compiled = Wed_Aug_17_16:27:47_2016
source = /work/klopata/nwchem/nwchem-dev-local2
nwchem branch = Development
nwchem revision = 28241
ga revision = 10646
input = orbitals.nw
prefix = test.
data base = ./test.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 13107196 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Python molecular orbital dplot test
-----------------------------------
Scaling coordinates for geometry "system" by 1.889725989
(inverse scale = 0.529177249)
Geometry "system" -> ""
-----------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 0.00000000 0.00000000 -0.54900000
2 N 7.0000 0.00000000 0.00000000 0.54900000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.6153781430
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
system
N 0.00000000 0.00000000 -0.54900000
N 0.00000000 0.00000000 0.54900000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.07492 | 1.09800
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: environment
library file name is: </work/klopata/nwchem/nwchem-dev-local2/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.17351100E+03 0.001835
1 S 6.27457900E+02 0.013995
1 S 1.42902100E+02 0.068587
1 S 4.02343300E+01 0.232241
1 S 1.28202100E+01 0.469070
1 S 4.39043700E+00 0.360455
2 S 1.16263580E+01 -0.114961
2 S 2.71628000E+00 -0.169118
2 S 7.72218000E-01 1.145852
3 P 1.16263580E+01 0.067580
3 P 2.71628000E+00 0.323907
3 P 7.72218000E-01 0.740895
4 S 2.12031300E-01 1.000000
5 P 2.12031300E-01 1.000000
6 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-31G* 6 15 3s2p1d
NWChem DFT Module
-----------------
Python molecular orbital dplot test
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-31G* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 30
number of shells: 12
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 98
Spatial weights used: Erf1
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: -108.58747649
Non-variational initial energy
------------------------------
Total energy = -109.093910
1-e energy = -193.880762
2-e energy = 61.171474
HOMO = -0.423369
LUMO = 0.030424
Time after variat. SCF: 0.0
Time prior to 1st pass: 0.0
#quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0%
Integral file = ./test.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 806327
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./test.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 5 Max. recs in file = 4300064
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.91 12912900
Stack Space remaining (MW): 13.11 13106916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -109.3844884468 -1.33D+02 1.14D-02 1.81D-01 0.1
d= 0,ls=0.0,diis 2 -109.3968911531 -1.24D-02 4.64D-03 2.96D-02 0.1
d= 0,ls=0.0,diis 3 -109.4000916002 -3.20D-03 8.15D-04 1.26D-03 0.1
d= 0,ls=0.0,diis 4 -109.4002390429 -1.47D-04 2.02D-05 3.48D-07 0.1
Resetting Diis
d= 0,ls=0.0,diis 5 -109.4002390879 -4.49D-08 1.82D-06 6.71D-09 0.2
Total DFT energy = -109.400239087885
One electron energy = -194.427198856299
Coulomb energy = 74.969753249828
Exchange-Corr. energy = -13.558171624388
Nuclear repulsion energy = 23.615378142974
Numeric. integr. density = 14.000000572806
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.450538D+01
MO Center= -3.3D-18, 1.2D-17, -2.0D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.702136 1 N s 16 0.702136 2 N s
Vector 2 Occ=2.000000D+00 E=-1.450351D+01
MO Center= -4.7D-17, -3.4D-18, 2.0D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.702369 1 N s 16 -0.702369 2 N s
Vector 3 Occ=2.000000D+00 E=-1.154505D+00
MO Center= -1.9D-16, 1.3D-16, -3.1D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.337844 1 N s 17 0.337844 2 N s
5 0.227839 1 N pz 20 -0.227839 2 N pz
6 0.186482 1 N s 21 0.186482 2 N s
1 -0.160224 1 N s 16 -0.160224 2 N s
9 0.033472 1 N pz 24 -0.033472 2 N pz
Vector 4 Occ=2.000000D+00 E=-5.683079D-01
MO Center= 1.7D-16, 2.0D-17, -2.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.530252 1 N s 21 -0.530252 2 N s
2 0.334358 1 N s 17 -0.334358 2 N s
5 -0.212644 1 N pz 20 -0.212644 2 N pz
1 -0.150973 1 N s 16 0.150973 2 N s
9 -0.061620 1 N pz 24 -0.061620 2 N pz
Vector 5 Occ=2.000000D+00 E=-4.775208D-01
MO Center= 3.6D-16, 6.1D-16, -5.0D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.333809 1 N py 19 0.333809 2 N py
3 0.304525 1 N px 18 0.304525 2 N px
8 0.172984 1 N py 23 0.172984 2 N py
7 0.157809 1 N px 22 0.157809 2 N px
14 0.052120 1 N dyz 29 -0.052120 2 N dyz
Vector 6 Occ=2.000000D+00 E=-4.775208D-01
MO Center= 3.9D-16, -3.2D-16, -5.0D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.333809 1 N px 18 0.333809 2 N px
4 -0.304525 1 N py 19 -0.304525 2 N py
7 0.172984 1 N px 22 0.172984 2 N px
8 -0.157809 1 N py 23 -0.157809 2 N py
12 0.052120 1 N dxz 27 -0.052120 2 N dxz
Vector 7 Occ=2.000000D+00 E=-4.385453D-01
MO Center= -8.1D-16, -1.6D-16, 2.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.458264 1 N pz 20 -0.458264 2 N pz
6 -0.338115 1 N s 21 -0.338115 2 N s
9 0.197563 1 N pz 24 -0.197563 2 N pz
2 -0.104788 1 N s 17 -0.104788 2 N s
1 0.057830 1 N s 16 0.057830 2 N s
Vector 8 Occ=0.000000D+00 E=-8.694365D-03
MO Center= 8.1D-17, -1.2D-17, 4.8D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.556764 1 N py 23 -0.556764 2 N py
4 0.485475 1 N py 19 -0.485475 2 N py
7 0.134152 1 N px 22 -0.134152 2 N px
3 0.116975 1 N px 18 -0.116975 2 N px
Vector 9 Occ=0.000000D+00 E=-8.694365D-03
MO Center= -1.6D-16, 1.6D-16, 4.8D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.556764 1 N px 22 -0.556764 2 N px
3 0.485475 1 N px 18 -0.485475 2 N px
8 -0.134152 1 N py 23 0.134152 2 N py
4 -0.116975 1 N py 19 0.116975 2 N py
Vector 10 Occ=0.000000D+00 E= 4.320028D-01
MO Center= 2.2D-16, 4.7D-17, -9.3D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.938632 1 N s 21 -3.938632 2 N s
9 2.617448 1 N pz 24 2.617448 2 N pz
2 0.241882 1 N s 17 -0.241882 2 N s
5 0.113570 1 N pz 20 0.113570 2 N pz
1 -0.098226 1 N s 16 0.098226 2 N s
Vector 11 Occ=0.000000D+00 E= 6.044618D-01
MO Center= -5.9D-15, 2.2D-17, -3.5D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.875028 1 N pz 24 -0.875028 2 N pz
2 -0.493230 1 N s 17 -0.493230 2 N s
6 0.357398 1 N s 21 0.357398 2 N s
5 -0.342438 1 N pz 20 0.342438 2 N pz
15 -0.162729 1 N dzz 30 -0.162729 2 N dzz
Vector 12 Occ=0.000000D+00 E= 6.274167D-01
MO Center= 4.8D-15, -1.3D-14, -1.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.592223 1 N py 19 0.592223 2 N py
8 -0.588963 1 N py 23 -0.588963 2 N py
3 -0.214966 1 N px 18 -0.214966 2 N px
7 0.213783 1 N px 22 0.213783 2 N px
14 0.141441 1 N dyz 29 -0.141441 2 N dyz
Vector 13 Occ=0.000000D+00 E= 6.274167D-01
MO Center= 3.7D-15, 1.4D-15, -1.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.592223 1 N px 18 0.592223 2 N px
7 -0.588963 1 N px 22 -0.588963 2 N px
4 0.214966 1 N py 19 0.214966 2 N py
8 -0.213783 1 N py 23 -0.213783 2 N py
12 0.141441 1 N dxz 27 -0.141441 2 N dxz
Vector 14 Occ=0.000000D+00 E= 6.598215D-01
MO Center= -2.4D-15, 1.2D-14, 3.5D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.023382 1 N s 21 1.023382 2 N s
2 -0.707618 1 N s 17 -0.707618 2 N s
9 -0.424279 1 N pz 24 0.424279 2 N pz
5 0.394165 1 N pz 20 -0.394165 2 N pz
15 -0.167799 1 N dzz 30 -0.167799 2 N dzz
Vector 15 Occ=0.000000D+00 E= 7.783612D-01
MO Center= 4.7D-16, 2.4D-15, 1.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.197073 1 N py 23 -1.197073 2 N py
4 -0.677196 1 N py 19 0.677196 2 N py
7 0.228775 1 N px 22 -0.228775 2 N px
3 -0.129420 1 N px 18 0.129420 2 N px
14 0.085081 1 N dyz 29 0.085081 2 N dyz
Vector 16 Occ=0.000000D+00 E= 7.783612D-01
MO Center= -7.3D-17, 5.5D-17, 1.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.197073 1 N px 22 -1.197073 2 N px
3 -0.677196 1 N px 18 0.677196 2 N px
8 -0.228775 1 N py 23 0.228775 2 N py
4 0.129420 1 N py 19 -0.129420 2 N py
12 0.085081 1 N dxz 27 0.085081 2 N dxz
Vector 17 Occ=0.000000D+00 E= 8.193146D-01
MO Center= -9.0D-16, -2.4D-15, 1.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.414450 1 N s 21 -1.414450 2 N s
5 0.714157 1 N pz 20 0.714157 2 N pz
15 -0.327139 1 N dzz 30 0.327139 2 N dzz
2 -0.269617 1 N s 17 0.269617 2 N s
1 -0.067568 1 N s 16 0.067568 2 N s
Vector 18 Occ=0.000000D+00 E= 1.265980D+00
MO Center= 3.4D-16, 2.2D-17, 1.9D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.005422 1 N s 21 -7.005422 2 N s
9 3.167007 1 N pz 24 3.167007 2 N pz
2 -1.267710 1 N s 17 1.267710 2 N s
5 -0.289327 1 N pz 20 -0.289327 2 N pz
10 -0.236607 1 N dxx 13 -0.236607 1 N dyy
Vector 19 Occ=0.000000D+00 E= 1.452735D+00
MO Center= -4.1D-16, 7.4D-19, -4.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.128097 1 N dxy 26 1.128097 2 N dxy
Vector 20 Occ=0.000000D+00 E= 1.452735D+00
MO Center= -2.4D-16, -1.7D-16, -4.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.564048 1 N dxx 13 -0.564048 1 N dyy
25 0.564048 2 N dxx 28 -0.564048 2 N dyy
Vector 21 Occ=0.000000D+00 E= 1.563690D+00
MO Center= 2.5D-16, -8.6D-18, -1.4D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.961552 1 N dxz 27 -0.961552 2 N dxz
14 -0.387767 1 N dyz 29 0.387767 2 N dyz
3 -0.251444 1 N px 18 -0.251444 2 N px
4 0.101400 1 N py 19 0.101400 2 N py
7 0.055858 1 N px 22 0.055858 2 N px
Vector 22 Occ=0.000000D+00 E= 1.563690D+00
MO Center= 2.0D-16, 4.7D-16, -1.4D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.961552 1 N dyz 29 -0.961552 2 N dyz
12 0.387767 1 N dxz 27 -0.387767 2 N dxz
4 -0.251444 1 N py 19 -0.251444 2 N py
3 -0.101400 1 N px 18 -0.101400 2 N px
8 0.055858 1 N py 23 0.055858 2 N py
Vector 23 Occ=0.000000D+00 E= 1.952629D+00
MO Center= -2.9D-16, 8.1D-17, 4.7D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.351423 1 N dxy 26 -1.351423 2 N dxy
Vector 24 Occ=0.000000D+00 E= 1.952629D+00
MO Center= -1.5D-16, -2.1D-16, 4.7D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675712 1 N dxx 13 -0.675712 1 N dyy
25 -0.675712 2 N dxx 28 0.675712 2 N dyy
Vector 25 Occ=0.000000D+00 E= 2.426407D+00
MO Center= 2.1D-16, 1.5D-16, 1.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.670019 1 N dxx 13 0.670019 1 N dyy
25 0.670019 2 N dxx 28 0.670019 2 N dyy
9 -0.572634 1 N pz 24 0.572634 2 N pz
15 -0.563351 1 N dzz 30 -0.563351 2 N dzz
6 -0.531450 1 N s 21 -0.531450 2 N s
Vector 26 Occ=0.000000D+00 E= 2.614245D+00
MO Center= -1.9D-15, -3.0D-16, 2.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.905822 1 N dxz 27 1.905822 2 N dxz
7 0.481626 1 N px 22 -0.481626 2 N px
14 0.324207 1 N dyz 29 0.324207 2 N dyz
3 0.243006 1 N px 18 -0.243006 2 N px
8 0.081931 1 N py 23 -0.081931 2 N py
Vector 27 Occ=0.000000D+00 E= 2.614245D+00
MO Center= 1.7D-16, -5.6D-16, 2.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.905822 1 N dyz 29 1.905822 2 N dyz
8 0.481626 1 N py 23 -0.481626 2 N py
12 -0.324207 1 N dxz 27 -0.324207 2 N dxz
4 0.243006 1 N py 19 -0.243006 2 N py
7 -0.081931 1 N px 22 0.081931 2 N px
Vector 28 Occ=0.000000D+00 E= 2.860296D+00
MO Center= 7.0D-16, 7.7D-16, -1.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.250802 1 N s 21 -3.250802 2 N s
9 1.724442 1 N pz 24 1.724442 2 N pz
15 1.338855 1 N dzz 30 -1.338855 2 N dzz
5 1.114409 1 N pz 20 1.114409 2 N pz
10 -0.503902 1 N dxx 13 -0.503902 1 N dyy
Vector 29 Occ=0.000000D+00 E= 3.318351D+00
MO Center= -1.3D-16, -2.2D-16, 8.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.284716 1 N s 17 1.284716 2 N s
15 -1.101501 1 N dzz 30 -1.101501 2 N dzz
6 0.814016 1 N s 21 0.814016 2 N s
10 -0.792886 1 N dxx 13 -0.792886 1 N dyy
25 -0.792886 2 N dxx 28 -0.792886 2 N dyy
Vector 30 Occ=0.000000D+00 E= 3.626311D+00
MO Center= 1.1D-15, -4.1D-16, 5.1D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.003822 1 N s 21 -4.003822 2 N s
9 1.253310 1 N pz 24 1.253310 2 N pz
15 -1.201103 1 N dzz 30 1.201103 2 N dzz
10 -1.080035 1 N dxx 13 -1.080035 1 N dyy
25 1.080035 2 N dxx 28 1.080035 2 N dyy
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
30.143634550169 0.000000000000 0.000000000000
0.000000000000 30.143634550169 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -7.466498 -3.733249 -3.733249 0.000000
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -7.466498 -3.733249 -3.733249 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -8.608677 -11.838595 -11.838595 15.068513
Parallel integral file used 4 records with 0 large values
Task times cpu: 0.1s wall: 0.2s
NWChem Input Module
-------------------
NWChem Python program
---------------------
# plot lowest 10 orbitals, i.e, up to LUMO+2
orbmin = 1
orbmax = 10
orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0
for iorb in orbs:
fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals
str = '''
dplot
title "Molecular Orbital {orb}"
limitxyz
-2.0 2.0 50
-2.0 2.0 50
-4.0 4.0 100
orbitals view; 1; {orb}
spin total
gaussian
output {out}
end
'''.format(orb=iorb, out=fname)
input_parse (str)
dplot ()
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00001.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 1 is plotted
max element 6.0317437628113488
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00002.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 2 is plotted
max element 6.0335863709809923
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00003.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 3 is plotted
max element 1.3433717329403378
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00004.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 4 is plotted
max element 1.2195328662850116
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00005.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
max element 0.39738698217146201
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00006.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 0.39738698217146062
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00007.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 7 is plotted
max element 0.44984875660666634
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00008.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 8 is plotted
max element 0.42040189259866689
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00009.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.42040189259866745
NWChem Input Module
-------------------
File vec is ./test.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -3.77945 3.77945 50
Y -3.77945 3.77945 50
Z -7.55891 7.55891 100
Total number of grid points = 262701
1-st set of MOs : ./test.movecs
Output is written to : orbital_00010.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.81904606938723534
Task times cpu: 2.2s wall: 2.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 120 120 7101 645 255 0 0 741
number of processes/call 1.97e+00 1.58e+00 1.55e+00 0.00e+00 0.00e+00
bytes total: 3.15e+06 3.53e+05 7.88e+05 0.00e+00 0.00e+00 5.93e+03
bytes remote: 1.77e+06 1.71e+05 4.76e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 65280 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 21 51
current total bytes 0 0
maximum total bytes 1553896 22510888
maximum total K-bytes 1554 22511
maximum total M-bytes 2 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 2.4s wall: 3.4s
Reference in a new issue View git blame Copy permalink