CPHF does not converge
Clicked A Few Times
1:20:19 PM PDT - Thu, Sep 12th 2013
Dear NWChem developers,
Recently, I am using MP2 to optimize the structure below and then DFT to make an energy partition analysis. However, I have met a technical problem which is not well documented in the NWChem mannual. As said in the title, can anyone give me some hints to address this problem? Thanks in advance!
--Dongbo

=====================================================
echo

title "MP2_Geom + DFT Energy Decomposotion Analysis + Aug-CC-pVTZ"

memory 1000 mb

permanent_dir .
scratch_dir .

geometry
N 0.00001 0.00242 2.59999
Li -0.00005 0.02381 0.56446
H 0.00003 0.93405 3.00111
H 0.81285 -0.47367 2.97626
H -0.81281 -0.47366 2.97633
C -0.00002 0.00064 -1.42226
H -0.87520 0.50069 -1.85411
H 0.87516 0.50074 -1.85407
H 0.00002 -1.01502 -1.83572
end

basis spherical
  * library aug-cc-pvtz
end

scf
 rhf

 singlet

 noprint  "Final vectors analysis"

 maxiter 500

 thresh 5.0E-07

 tol2e 1e-12

 direct
end

driver
 maxiter 80

 eprec 1e-7
end

set tng:fivept t
set tng:delta 0.03

mp2
 freeze atomic

 noprint
end
task mp2 optimize

  1. ========================M05=========================#
dft
  mult 1

  grid xfine

  xc m05

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================M052X=========================#
dft
  mult 1

  grid xfine

  xc m05-2x

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================M06=========================#
dft
  mult 1

  grid xfine

  xc m06

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================M06L=========================#
dft
  mult 1

  grid xfine

  xc m06-l

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================M06HF=========================#
dft
  mult 1

  grid xfine

  xc m06-hf

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================M062X=========================#
dft
  mult 1

  grid xfine

  xc m06-2x

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ======================B3LYP===========================#
dft
  mult 1

  grid xfine

  xc b3lyp

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ==========================X3LYP========================#
dft
  mult 1

  grid xfine

  xc vwn_1_rpa 0.129 lyp 0.871 hfexch 0.218 slater 0.782 becke88 nonlocal 0.542  xperdew91 nonlocal 0.167

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================HCTH407=======================#
dft
  mult 1

  grid xfine

  xc hcth407

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================PBE0=========================#
dft
  mult 1

  grid xfine

  xc pbe0

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================CAMB3LYP=========================#
dft
  mult 1

  grid xfine

  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00

  cam 0.33 cam_alpha 0.19 cam_beta 0.46

  direct

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================LCBLYP=========================#
dft
  mult 1

  grid xfine

  xc xcamb88 1.00 lyp 1.0 hfexch 1.00

  cam 0.33 cam_alpha 0.0 cam_beta 1.0

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================LCPBE=========================#
dft
  mult 1

  grid xfine

  xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0

  cam 0.30 cam_alpha 0.0 cam_beta 1.0

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy

  1. ========================B2PLYP=========================#
dft
  mult 1

  grid xfine

  xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27 

  dftmp2 direct 

  direct

  steric

  print kinetic_energy

  decomp

  ITERATIONS 500

  CONVERGENCE energy 1e-9 diisoff lshift 0.5 damp 85
end
task dft energy
=====================================================

Forum Vet
2:10:01 PM PDT - Thu, Sep 12th 2013
Dongbo
Here is how I modified your input file.
Adding the line set cphf:maxsub 45 fixed the CPHF convergence problem

echo

title "MP2_Geom + DFT Energy Decomposition Analysis + Aug-CC-pVTZ"

permanent_dir .
scratch_dir .

geometry
N 0.00001 0.00242 2.59999
Li -0.00005 0.02381 0.56446
H 0.00003 0.93405 3.00111
H 0.81285 -0.47367 2.97626
H -0.81281 -0.47366 2.97633
C -0.00002 0.00064 -1.42226
H -0.87520 0.50069 -1.85411
H 0.87516 0.50074 -1.85407
H 0.00002 -1.01502 -1.83572
end

basis spherical
  * library aug-cc-pvtz
end

scf
 rhf
 singlet
 noprint  "Final vectors analysis"
 maxiter 500
 thresh 5.0E-07
 tol2e 1e-12
 direct
end

driver
 maxiter 80
 eprec 1e-7
end

set tng:fivept t
set tng:delta 0.03

mp2
 freeze atomic
 noprint
end

set cphf:maxsub 45

task mp2 optimize


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