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NWChem: Open Source High-Performance Computational Chemistry
GitHub
commit
a314d076f3
3 changed files with 1025 additions and 0 deletions
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@ -627,6 +627,8 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np back_to_atguess
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let "myexit+=$?"
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./runtests.mpi.unix procs $np chem_library_h4_sto6g_0.000
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let "myexit+=$?"
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# superheavy elements check
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source ./qa_funcs.sh
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strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
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@ -0,0 +1,47 @@
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start h4_sto6g_0.000
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geometry units angstrom
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symmetry c1
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H -1.000 0.000 0.000
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H 1.000 0.000 0.000
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H -1.000 2.000 0.000
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H 1.000 2.000 0.000
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end
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basis
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* library sto-6g
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end
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scf
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thresh 1.0e-8
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tol2e 1.0e-9
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singlet
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rhf
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maxiter 200
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end
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tce
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ccsd
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2eorb
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2emet 13
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tilesize 1
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thresh 1.0d-8
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end
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echo
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set tce:print_integrals T
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set tce:qorb 4
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set tce:qela 2
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set tce:qelb 2
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task tce energy
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mcscf
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active 4
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actelec 4
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multiplicity 1
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end
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task mcscf
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@ -0,0 +1,976 @@
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argument 1 = h4_sto6g_0.000.nw
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============================== echo of input deck ==============================
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start h4_sto6g_0.000
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memory stack 100 mb heap 100 mb global 200 mb noverify
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geometry units angstrom
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symmetry c1
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H -1.000 0.000 0.000
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H 1.000 0.000 0.000
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H -1.000 2.000 0.000
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H 1.000 2.000 0.000
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end
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basis
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* library sto-6g
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end
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scf
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thresh 1.0e-8
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tol2e 1.0e-9
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singlet
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rhf
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maxiter 200
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end
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tce
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ccsd
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2eorb
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2emet 13
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tilesize 1
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thresh 1.0d-8
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end
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echo
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set tce:print_integrals T
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set tce:qorb 4
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set tce:qela 2
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set tce:qelb 2
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task tce energy
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mcscf
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active 4
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actelec 4
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multiplicity 1
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end
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task mcscf
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.8
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2018
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = WE33103
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program = ../../../bin/MACX64/nwchem
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date = Wed Oct 17 22:33:23 2018
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compiled = Wed_Oct_17_18:54:02_2018
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source = /Users/sriram/code/nwchem
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nwchem branch = Development
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nwchem revision = nwchem_on_git-615-g0740386aa
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ga revision = 5.6.5
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use scalapack = F
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input = h4_sto6g_0.000.nw
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prefix = h4_sto6g_0.000.
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data base = ./h4_sto6g_0.000.db
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status = startup
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nproc = 1
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time left = -1s
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Memory information
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------------------
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heap = 13107196 doubles = 100.0 Mbytes
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stack = 13107201 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428797 doubles = 400.0 Mbytes
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verify = no
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hardfail = no
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Directory information
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---------------------
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0 permanent = .
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0 scratch = .
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NWChem Input Module
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-------------------
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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Turning off AUTOSYM since
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SYMMETRY directive was detected!
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------
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auto-z
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------
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1 autoz failed with cvr_scaling = 1.2 changing to 1.3
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2 autoz failed with cvr_scaling = 1.3 changing to 1.4
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3 autoz failed with cvr_scaling = 1.4 changing to 1.5
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4 autoz failed with cvr_scaling = 1.5 changing to 1.6
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5 autoz failed with cvr_scaling = 1.6 changing to 1.7
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AUTOZ failed to generate good internal coordinates.
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Cartesian coordinates will be used in optimizations.
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 H 1.0000 -1.00000000 -1.00000000 0.00000000
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2 H 1.0000 1.00000000 -1.00000000 0.00000000
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3 H 1.0000 -1.00000000 1.00000000 0.00000000
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4 H 1.0000 1.00000000 1.00000000 0.00000000
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Atomic Mass
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-----------
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H 1.007825
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Effective nuclear repulsion energy (a.u.) 1.4325393192
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Nuclear Dipole moment (a.u.)
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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XYZ format geometry
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-------------------
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4
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geometry
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H -1.00000000 -1.00000000 0.00000000
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H 1.00000000 -1.00000000 0.00000000
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H -1.00000000 1.00000000 0.00000000
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H 1.00000000 1.00000000 0.00000000
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Summary of "ao basis" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* sto-6g on all atoms
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Basis "ao basis" -> "ao basis" (cartesian)
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-----
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H (Hydrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 3.55232212E+01 0.009164
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1 S 6.51314373E+00 0.049361
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1 S 1.82214290E+00 0.168538
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1 S 6.25955266E-01 0.370563
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1 S 2.43076747E-01 0.416492
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1 S 1.00112428E-01 0.130334
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|
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|
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|
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Summary of "ao basis" -> "ao basis" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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H sto-6g 1 1 1s
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|
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|
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NWChem SCF Module
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-----------------
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|
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|
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|
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ao basis = "ao basis"
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functions = 4
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atoms = 4
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closed shells = 2
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open shells = 0
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charge = 0.00
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wavefunction = RHF
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input vectors = atomic
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output vectors = ./h4_sto6g_0.000.movecs
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use symmetry = F
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symmetry adapt = F
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Summary of "ao basis" -> "ao basis" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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H sto-6g 1 1 1s
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|
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Forming initial guess at 0.0s
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|
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -1.88415622
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|
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Non-variational initial energy
|
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------------------------------
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|
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Total energy = -1.126862
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1-e energy = -4.748203
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2-e energy = 2.188802
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HOMO = -0.068137
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LUMO = -0.068137
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||||
|
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|
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Starting SCF solution at 0.0s
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||||
|
||||
|
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|
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----------------------------------------------
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Quadratically convergent ROHF
|
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|
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Convergence threshold : 1.000E-08
|
||||
Maximum no. of iterations : 200
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Final Fock-matrix accuracy: 1.000E-09
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||||
----------------------------------------------
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|
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#quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0%
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|
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|
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Integral file = ./h4_sto6g_0.000.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
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||||
Max. records in memory = 2 Max. records in file = 253204
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||||
No. of bits per label = 8 No. of bits per value = 64
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||||
|
||||
|
||||
iter energy gnorm gmax time
|
||||
----- ------------------- --------- --------- --------
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||||
1 -1.4475810903 3.00D-01 2.95D-01 0.1
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||||
2 -1.5310490731 2.20D-01 2.09D-01 0.1
|
||||
3 -1.5395686400 2.50D-01 2.47D-01 0.1
|
||||
4 -1.5584578162 2.09D-02 2.07D-02 0.1
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||||
5 -1.5585826990 1.08D-05 1.06D-05 0.1
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||||
6 -1.5585826991 2.02D-15 1.55D-15 0.1
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||||
|
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|
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Final RHF results
|
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------------------
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|
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Total SCF energy = -1.558582699065
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One-electron energy = -4.914754396756
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Two-electron energy = 1.923632378474
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Nuclear repulsion energy = 1.432539319217
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Time for solution = 0.1s
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|
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Final eigenvalues
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-----------------
|
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1
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1 -0.3311
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2 -0.2027
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3 0.0541
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4 0.1667
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|
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ROHF Final Molecular Orbital Analysis
|
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-------------------------------------
|
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|
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Vector 1 Occ=2.000000D+00 E=-3.310848D-01
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MO Center= 1.5D-15, 1.9D-15, 0.0D+00, r^2= 2.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
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1 0.443803 1 H s 2 0.443803 2 H s
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||||
3 0.443803 3 H s 4 0.443803 4 H s
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||||
|
||||
Vector 2 Occ=2.000000D+00 E=-2.026600D-01
|
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MO Center= 2.2D-16, -1.9D-15, 0.0D+00, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
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||||
1 0.507537 1 H s 2 0.507537 2 H s
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||||
3 -0.507537 3 H s 4 -0.507537 4 H s
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||||
|
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Vector 3 Occ=0.000000D+00 E= 5.409092D-02
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MO Center= -1.7D-15, 1.9D-15, 0.0D+00, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
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----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.507537 1 H s 2 -0.507537 2 H s
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||||
3 0.507537 3 H s 4 -0.507537 4 H s
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||||
|
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Vector 4 Occ=0.000000D+00 E= 1.667237D-01
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MO Center= -2.2D-16, -2.0D-15, 0.0D+00, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.562661 1 H s 2 -0.562661 2 H s
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||||
3 -0.562661 3 H s 4 0.562661 4 H s
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||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = 0.00000000 y = 0.00000000 z = 0.00000000
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||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
14.396031560622 0.000000000000 0.000000000000
|
||||
0.000000000000 14.396031560622 0.000000000000
|
||||
0.000000000000 0.000000000000 28.792063121243
|
||||
|
||||
Mulliken analysis of the total density
|
||||
--------------------------------------
|
||||
|
||||
Atom Charge Shell Charges
|
||||
----------- ------ -------------------------------------------------------
|
||||
1 H 1 1.00 1.00
|
||||
2 H 1 1.00 1.00
|
||||
3 H 1 1.00 1.00
|
||||
4 H 1 1.00 1.00
|
||||
|
||||
Multipole analysis of the density wrt the origin
|
||||
------------------------------------------------
|
||||
|
||||
L x y z total open nuclear
|
||||
- - - - ----- ---- -------
|
||||
0 0 0 0 -0.000000 0.000000 4.000000
|
||||
|
||||
1 1 0 0 -0.000000 0.000000 0.000000
|
||||
1 0 1 0 0.000000 0.000000 0.000000
|
||||
1 0 0 1 0.000000 0.000000 0.000000
|
||||
|
||||
2 2 0 0 -1.544296 0.000000 14.284257
|
||||
2 1 1 0 -0.000000 0.000000 0.000000
|
||||
2 1 0 1 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -2.956514 0.000000 14.284257
|
||||
2 0 1 1 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -2.749383 0.000000 0.000000
|
||||
|
||||
|
||||
Parallel integral file used 1 records with 0 large values
|
||||
|
||||
------------------------------------
|
||||
Number of active orbitals 4
|
||||
Number of active alpha electrons 2
|
||||
Number of active beta electrons 2
|
||||
------------------------------------
|
||||
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).
|
||||
======================================================
|
||||
|
||||
General Information
|
||||
-------------------
|
||||
Number of processors : 1
|
||||
Wavefunction type : Restricted Hartree-Fock
|
||||
No. of electrons : 4
|
||||
Alpha electrons : 2
|
||||
Beta electrons : 2
|
||||
No. of orbitals : 8
|
||||
Alpha orbitals : 4
|
||||
Beta orbitals : 4
|
||||
Alpha frozen cores : 0
|
||||
Beta frozen cores : 0
|
||||
Alpha frozen virtuals : 0
|
||||
Beta frozen virtuals : 0
|
||||
Spin multiplicity : singlet
|
||||
Number of AO functions : 4
|
||||
Number of AO shells : 4
|
||||
Use of symmetry is : off
|
||||
Symmetry adaption is : off
|
||||
Schwarz screening : 0.10D-08
|
||||
|
||||
Correlation Information
|
||||
-----------------------
|
||||
Calculation type : Coupled-cluster singles & doubles
|
||||
Perturbative correction : none
|
||||
Max iterations : 100
|
||||
Residual threshold : 0.10D-07
|
||||
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-07
|
||||
EOM-threshold : 0.10D-07
|
||||
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
|
||||
SLICE: F
|
||||
D4D5: F
|
||||
|
||||
Memory Information
|
||||
------------------
|
||||
Available GA space size is 26214384 doubles
|
||||
Available MA space size is 26213636 doubles
|
||||
|
||||
Maximum block size supplied by input
|
||||
Maximum block size 1 doubles
|
||||
|
||||
tile_dim = 1
|
||||
|
||||
Block Spin Irrep Size Offset Alpha
|
||||
-------------------------------------------------
|
||||
1 alpha a 1 doubles 0 1
|
||||
2 alpha a 1 doubles 1 2
|
||||
3 beta a 1 doubles 2 1
|
||||
4 beta a 1 doubles 3 2
|
||||
5 alpha a 1 doubles 4 5
|
||||
6 alpha a 1 doubles 5 6
|
||||
7 beta a 1 doubles 6 5
|
||||
8 beta a 1 doubles 7 6
|
||||
|
||||
Global array virtual files algorithm will be used
|
||||
|
||||
Parallel file system coherency ......... OK
|
||||
|
||||
#quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0%
|
||||
|
||||
|
||||
Integral file = ./h4_sto6g_0.000.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
|
||||
Max. records in memory = 2 Max. records in file = 253204
|
||||
No. of bits per label = 8 No. of bits per value = 64
|
||||
|
||||
|
||||
Fock matrix recomputed
|
||||
1-e file size = 16
|
||||
1-e file name = ./h4_sto6g_0.000.f1
|
||||
Cpu & wall time / sec 0.0 0.0
|
||||
4-electron integrals stored in orbital form
|
||||
|
||||
v2 file size = 55
|
||||
4-index algorithm nr. 13 is used
|
||||
imaxsize = 30
|
||||
imaxsize ichop = 0
|
||||
begin_one_electron_integrals
|
||||
1 1 -1.2879190027
|
||||
2 2 -1.1694581957
|
||||
3 3 -1.1694581957
|
||||
4 4 -1.0681626235
|
||||
end_one_electron_integrals
|
||||
begin_two_electron_integrals
|
||||
1 1 1 1 0.3646136201
|
||||
2 1 2 1 0.1433289560
|
||||
3 1 3 1 0.1433289560
|
||||
4 1 4 1 0.1099299382
|
||||
4 1 3 2 0.1118477125
|
||||
2 2 1 1 0.3677747674
|
||||
2 2 2 2 0.3745776007
|
||||
3 2 3 2 0.1138034916
|
||||
4 2 3 1 0.1493678949
|
||||
4 2 4 2 0.1580235165
|
||||
3 3 1 1 0.3677747674
|
||||
3 3 2 2 0.3725660122
|
||||
3 3 3 3 0.3745776007
|
||||
4 3 2 1 0.1493678949
|
||||
4 3 4 3 0.1580235165
|
||||
4 4 1 1 0.3718448358
|
||||
4 4 2 2 0.3795750340
|
||||
4 4 3 3 0.3795750340
|
||||
4 4 4 4 0.3871585058
|
||||
end_two_electron_integrals
|
||||
enrep_tce = 1.4325393192167255
|
||||
EHF(A) = -1.55858270
|
||||
EHF(total) = -1.55858270
|
||||
Shift (HFtot-HFA) = 0.00000000
|
||||
Cpu & wall time / sec 0.0 0.0
|
||||
T1-number-of-tasks 4
|
||||
|
||||
t1 file size = 4
|
||||
t1 file name = ./h4_sto6g_0.000.t1
|
||||
t1 file handle = -998
|
||||
T2-number-of-boxes 25
|
||||
|
||||
t2 file size = 25
|
||||
t2 file name = ./h4_sto6g_0.000.t2
|
||||
t2 file handle = -996
|
||||
|
||||
CCSD iterations
|
||||
-----------------------------------------------------------------
|
||||
Iter Residuum Correlation Cpu Wall V2*C2
|
||||
-----------------------------------------------------------------
|
||||
1 0.2086421996188 -0.1938533915487 0.0 0.0 0.0
|
||||
2 0.0886754004553 -0.2905395619192 0.0 0.0 0.0
|
||||
3 0.0334397799037 -0.3345179406264 0.0 0.0 0.0
|
||||
4 0.0234358714227 -0.3456972507209 0.0 0.0 0.0
|
||||
5 0.0213432533867 -0.3496898898568 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 5 5
|
||||
6 0.0211633090322 -0.3532443187390 0.0 0.0 0.0
|
||||
7 0.0145719830588 -0.3586833843038 0.0 0.0 0.0
|
||||
8 0.0131277699051 -0.3609604357158 0.0 0.0 0.0
|
||||
9 0.0120067172720 -0.3624001349155 0.0 0.0 0.0
|
||||
10 0.0108029545655 -0.3639635044828 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 10 5
|
||||
11 0.0081056640434 -0.3775549149960 0.0 0.0 0.0
|
||||
12 0.0045275653133 -0.3811758635452 0.0 0.0 0.0
|
||||
13 0.0042392466689 -0.3810398794606 0.0 0.0 0.0
|
||||
14 0.0037815006424 -0.3806581335810 0.0 0.0 0.0
|
||||
15 0.0031827585311 -0.3799552617417 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 15 5
|
||||
16 0.0005280532695 -0.3767171373424 0.0 0.0 0.0
|
||||
17 0.0003387525716 -0.3768172730609 0.0 0.0 0.0
|
||||
18 0.0002719597343 -0.3768443725577 0.0 0.0 0.0
|
||||
19 0.0002053443986 -0.3767930887007 0.0 0.0 0.0
|
||||
20 0.0001725553013 -0.3767730253708 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 20 5
|
||||
21 0.0000475946600 -0.3766126242971 0.0 0.0 0.0
|
||||
22 0.0000193036387 -0.3766048745793 0.0 0.0 0.0
|
||||
23 0.0000112084551 -0.3765985614792 0.0 0.0 0.0
|
||||
24 0.0000099474434 -0.3765998510800 0.0 0.0 0.0
|
||||
25 0.0000084917405 -0.3766002369083 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 25 5
|
||||
26 0.0000035061664 -0.3766074917920 0.0 0.0 0.0
|
||||
27 0.0000015100024 -0.3766079552586 0.0 0.0 0.0
|
||||
28 0.0000009547480 -0.3766084050344 0.0 0.0 0.0
|
||||
29 0.0000007639003 -0.3766084404210 0.0 0.0 0.0
|
||||
30 0.0000005678892 -0.3766086169251 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 30 5
|
||||
31 0.0000000804944 -0.3766091240843 0.0 0.0 0.0
|
||||
32 0.0000000426070 -0.3766091190729 0.0 0.0 0.0
|
||||
33 0.0000000373234 -0.3766091181993 0.0 0.0 0.0
|
||||
34 0.0000000338732 -0.3766091228459 0.0 0.0 0.0
|
||||
35 0.0000000287800 -0.3766091277698 0.0 0.0 0.0
|
||||
MICROCYCLE DIIS UPDATE: 35 5
|
||||
36 0.0000000041163 -0.3766091584792 0.0 0.0 0.0
|
||||
-----------------------------------------------------------------
|
||||
Iterations converged
|
||||
CCSD correlation energy / hartree = -0.376609158479174
|
||||
CCSD total energy / hartree = -1.935191857544205
|
||||
|
||||
Singles contributions
|
||||
|
||||
Doubles contributions
|
||||
3a (alpha) 4a (alpha) --- 1a (alpha) 2a (alpha) -0.1347190647
|
||||
3a (alpha) 3a (beta ) --- 1a (alpha) 1a (beta ) -0.1519716688
|
||||
3a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) -0.8168434309
|
||||
3a (alpha) 4a (beta ) --- 1a (alpha) 2a (beta ) -0.4168886691
|
||||
3a (alpha) 4a (beta ) --- 2a (alpha) 1a (beta ) -0.2821696044
|
||||
4a (alpha) 3a (beta ) --- 1a (alpha) 2a (beta ) -0.2821696044
|
||||
4a (alpha) 3a (beta ) --- 2a (alpha) 1a (beta ) -0.4168886691
|
||||
4a (alpha) 4a (beta ) --- 1a (alpha) 1a (beta ) -0.3574008463
|
||||
4a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) -0.1569990832
|
||||
Ground state specification for QC:
|
||||
exp(T)|Ref>~(1+T)|Ref>
|
||||
------- a(p)+/a(q) strings ----------
|
||||
|
||||
singles norm
|
||||
|
||||
doubles norm
|
||||
|
||||
Reference string
|
||||
0.64740952845036082 :(1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
|
||||
Singles strings
|
||||
|
||||
Doubles strings
|
||||
-8.7218406122621550E-002 :(3a)+ (4a)+ (2a) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-8.7218406122621550E-002 :(3b)+ (4b)+ (2b) (1b) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-9.8387906410701845E-002 :(3a)+ (3b)+ (1b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.52883222041933264 :(3a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.26989769666894065 :(3a)+ (4b)+ (2b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.18267929054631912 :(3a)+ (4b)+ (1b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.18267929054631940 :(4a)+ (3b)+ (2b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.26989769666894053 :(4a)+ (3b)+ (1b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.23138471336238139 :(4a)+ (4b)+ (1b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-0.10164270242282147 :(4a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
|
||||
-------------------------------------
|
||||
|
||||
Parallel integral file used 1 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 1.3s wall: 1.3s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
NWChem Direct MCSCF Module
|
||||
--------------------------
|
||||
|
||||
|
||||
-----------------------------------
|
||||
Basis functions: 4
|
||||
Inactive shells: 0
|
||||
Active shells: 4
|
||||
Active electrons: 4
|
||||
Symmetry: a
|
||||
Multiplicity: 1
|
||||
Orbital rotations: 0
|
||||
-----------------------------------
|
||||
|
||||
-----------------------------------
|
||||
E2 extrapolation: F
|
||||
Conjugacy: T
|
||||
Micro CI relax: T
|
||||
Canonical orbitals: T
|
||||
Maximum iterations: 20
|
||||
Converge threshold: 1.00E-04
|
||||
Conjugacy resets: 20
|
||||
Initial levelshift: 0.10
|
||||
-----------------------------------
|
||||
|
||||
input molecular orbitals = ./h4_sto6g_0.000.movecs
|
||||
output molecular orbtials = ./h4_sto6g_0.000.movecs
|
||||
|
||||
No. of determinants: 36
|
||||
|
||||
|
||||
Starting Orbital Energies
|
||||
-0.331085 -0.202660 0.054091 0.166724
|
||||
|
||||
Orbital Symmetry Irreps
|
||||
a a a a
|
||||
|
||||
#quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0%
|
||||
|
||||
|
||||
Integral file = ./h4_sto6g_0.000.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
|
||||
Max. records in memory = 2 Max. records in file = 253204
|
||||
No. of bits per label = 8 No. of bits per value = 64
|
||||
|
||||
|
||||
|
||||
|
||||
%%%%% MacroIteration 1 %%%%%
|
||||
|
||||
|
||||
Number of sigma calls: 8
|
||||
o<<<<< (aa): 0.00
|
||||
o<<<<< (bb): 0.00
|
||||
o<<<<< (ab): 0.00
|
||||
o<<<<< (total) 0.00
|
||||
o<<<<< (aa) ff 0.00
|
||||
o<<<<< (aa) gop 0.00
|
||||
o<<<<< (aa) dot 0.00
|
||||
o<<<<< (ab) str 0.00
|
||||
o<<<<< (ab) gath 0.00
|
||||
o<<<<< (ab) dotab 0.00
|
||||
o<<<<< (ab) scat 0.00
|
||||
o<<<<< (ab) sync 0.00
|
||||
o<<<<< Density 0.00
|
||||
o<<<<< Density one 0.00
|
||||
o<<<<< Density two 0.00
|
||||
o<<<<< Density ab 0.00
|
||||
o<<<<< Spin adapt 0.00
|
||||
o<<<<< Symm adapt 0.00
|
||||
|
||||
o<<<<< (ab) max sync: 0.00
|
||||
|
||||
>>>| Valence CI: -3.348066957828
|
||||
>>>| MCSCF energy: -1.915527638611
|
||||
>>>| Gradient norm: 0.000000000D+00
|
||||
|
||||
|
||||
|
||||
|
||||
==============================
|
||||
MCSCF Converged
|
||||
==============================
|
||||
|
||||
|
||||
|
||||
Canonical Eigenvalues
|
||||
|
||||
1
|
||||
1 -0.3311
|
||||
2 -0.2027
|
||||
3 0.0541
|
||||
4 0.1667
|
||||
|
||||
|
||||
Converged CI vector
|
||||
|
||||
Index Coefficient Config. Occupation
|
||||
1 -0.58355935 1 2 1 2
|
||||
6 0.12797814 1 2 3 4
|
||||
8 0.58355935 1 3 1 3
|
||||
11 -0.12797814 1 3 2 4
|
||||
21 -0.25595628 1 4 2 3
|
||||
16 -0.25595628 2 3 1 4
|
||||
26 -0.12797814 2 4 1 3
|
||||
29 0.24736220 2 4 2 4
|
||||
31 0.12797814 3 4 1 2
|
||||
36 -0.24736220 3 4 3 4
|
||||
|
||||
Number of sigma calls: 1
|
||||
o<<<<< (aa): 0.00
|
||||
o<<<<< (bb): 0.00
|
||||
o<<<<< (ab): 0.00
|
||||
o<<<<< (total) 0.00
|
||||
o<<<<< (aa) ff 0.00
|
||||
o<<<<< (aa) gop 0.00
|
||||
o<<<<< (aa) dot 0.00
|
||||
o<<<<< (ab) str 0.00
|
||||
o<<<<< (ab) gath 0.00
|
||||
o<<<<< (ab) dotab 0.00
|
||||
o<<<<< (ab) scat 0.00
|
||||
o<<<<< (ab) sync 0.00
|
||||
o<<<<< Density 0.00
|
||||
o<<<<< Density one 0.00
|
||||
o<<<<< Density two 0.00
|
||||
o<<<<< Density ab 0.00
|
||||
o<<<<< Spin adapt 0.00
|
||||
o<<<<< Symm adapt 0.00
|
||||
|
||||
o<<<<< (ab) max sync: 0.00
|
||||
|
||||
|
||||
|
||||
Natural orbital occupation numbers
|
||||
|
||||
1
|
||||
1 1.5587
|
||||
2 1.0000
|
||||
3 1.0000
|
||||
4 0.4413
|
||||
|
||||
|
||||
Number of sigma calls: 8
|
||||
o<<<<< (aa): 0.00
|
||||
o<<<<< (bb): 0.00
|
||||
o<<<<< (ab): 0.00
|
||||
o<<<<< (total) 0.00
|
||||
o<<<<< (aa) ff 0.00
|
||||
o<<<<< (aa) gop 0.00
|
||||
o<<<<< (aa) dot 0.00
|
||||
o<<<<< (ab) str 0.00
|
||||
o<<<<< (ab) gath 0.00
|
||||
o<<<<< (ab) dotab 0.00
|
||||
o<<<<< (ab) scat 0.00
|
||||
o<<<<< (ab) sync 0.00
|
||||
o<<<<< Density 0.00
|
||||
o<<<<< Density one 0.00
|
||||
o<<<<< Density two 0.00
|
||||
o<<<<< Density ab 0.00
|
||||
o<<<<< Spin adapt 0.00
|
||||
o<<<<< Symm adapt 0.00
|
||||
|
||||
o<<<<< (ab) max sync: 0.00
|
||||
|
||||
|
||||
Final MCSCF results
|
||||
-------------------
|
||||
|
||||
Total MCSCF energy = -1.915527638611
|
||||
Gradient norm = 0.0D+00
|
||||
|
||||
CPU time for solution = 0.1s
|
||||
Wall time for solution = 0.1s
|
||||
|
||||
|
||||
|
||||
Analysis of MCSCF natural orbitals
|
||||
----------------------------------
|
||||
|
||||
Vector 1 Occ=1.558707D+00 E=-3.310848D-01 Symmetry=a
|
||||
MO Center= 1.5D-15, 1.8D-15, 0.0D+00, r^2= 2.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.443803 1 H s 2 0.443803 2 H s
|
||||
3 0.443803 3 H s 4 0.443803 4 H s
|
||||
|
||||
Vector 2 Occ=1.000000D+00 E=-2.026600D-01 Symmetry=a
|
||||
MO Center= 1.7D-16, -2.0D-15, 0.0D+00, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.507537 1 H s 2 0.507537 2 H s
|
||||
3 -0.507537 3 H s 4 -0.507537 4 H s
|
||||
|
||||
Vector 3 Occ=1.000000D+00 E= 5.409092D-02 Symmetry=a
|
||||
MO Center= -1.7D-15, 1.9D-15, 0.0D+00, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.507537 1 H s 2 -0.507537 2 H s
|
||||
3 0.507537 3 H s 4 -0.507537 4 H s
|
||||
|
||||
Vector 4 Occ=4.412931D-01 E= 1.667237D-01 Symmetry=a
|
||||
MO Center= -2.2D-16, -2.0D-15, 0.0D+00, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.562661 1 H s 2 -0.562661 2 H s
|
||||
3 -0.562661 3 H s 4 0.562661 4 H s
|
||||
|
||||
|
||||
Wrote Lagrangian and 1- and 2-particle density matrices to ./h4_sto6g_0.000.mcpdm
|
||||
|
||||
|
||||
Multipole analysis of the density
|
||||
---------------------------------
|
||||
|
||||
L x y z total nuclear
|
||||
- - - - ----- -------
|
||||
0 0 0 0 -0.000000 4.000000
|
||||
|
||||
1 1 0 0 -0.000000 0.000000
|
||||
1 0 1 0 -0.000000 0.000000
|
||||
1 0 0 1 0.000000 0.000000
|
||||
|
||||
2 2 0 0 -2.456785 14.284257
|
||||
2 1 1 0 -0.000000 0.000000
|
||||
2 1 0 1 0.000000 0.000000
|
||||
2 0 2 0 -2.456785 14.284257
|
||||
2 0 1 1 0.000000 0.000000
|
||||
2 0 0 2 -2.662970 0.000000
|
||||
|
||||
|
||||
Mulliken analysis of the total density
|
||||
--------------------------------------
|
||||
|
||||
Atom Charge Shell Charges
|
||||
----------- ------ -------------------------------------------------------
|
||||
1 H 1 1.00 1.00
|
||||
2 H 1 1.00 1.00
|
||||
3 H 1 1.00 1.00
|
||||
4 H 1 1.00 1.00
|
||||
|
||||
Mulliken analysis of the active space density
|
||||
---------------------------------------------
|
||||
|
||||
Atom Charge Shell Charges
|
||||
----------- ------ -------------------------------------------------------
|
||||
1 H 1 1.00 1.00
|
||||
2 H 1 1.00 1.00
|
||||
3 H 1 1.00 1.00
|
||||
4 H 1 1.00 1.00
|
||||
|
||||
Parallel integral file used 1 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 0.1s wall: 0.1s
|
||||
|
||||
|
||||
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: 4299 4299 3.03e+05 7744 6.44e+04 32 0 7.68e+04
|
||||
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
|
||||
bytes total: 2.57e+06 1.55e+05 5.44e+05 7.62e+03 0.00e+00 6.14e+05
|
||||
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 8304 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 18 33
|
||||
current total bytes 0 0
|
||||
maximum total bytes 1120136 22509096
|
||||
maximum total K-bytes 1121 22510
|
||||
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, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
|
||||
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
|
||||
D. Mejia-Rodriguez, 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. J. 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: 1.4s wall: 1.4s
|
||||
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