Changing basis set for ESP module

Just Got Here

7:45:10 AM PDT - Tue, Oct 6th 2015
I ran an mp2 optimization of a small molecule in cc-pvdz basis set, and it completed successfully. The output geometry looks fine. I then restarted the job and ran "task esp" in aug-cc-pvdz basis set. The charge output in the .q file is strange (see below). Am I not able to switch basis sets for this calculation? Also, the reason I optimized in a smaller basis set was that mp2 optimization would not converge for the aug-cc-pvdz basis set. Esp partial charges: 22 1 C 0.037716 0.414231 0.007818 52.223136 H 0.112753 0.412407 0.088273 -21.241621 H -0.021404 0.506697 0.016612 -23.769036 H 0.090442 0.414979 -0.088754 -19.564445 C -0.052064 0.292341 0.017374 39.528204 H -0.128646 0.293588 -0.062917 -15.561632 H -0.106326 0.291047 0.114157 -17.617348 O 0.029352 0.176992 0.005468 -14.827621 C -0.046785 0.058285 0.013367 24.447274 H -0.122609 0.053311 -0.067344 -11.350670 H -0.100368 0.050847 0.110123 -12.554470 C 0.049464 -0.058068 -0.000334 36.091363 H 0.103097 -0.050550 -0.097055 -11.192068 H 0.125227 -0.053178 0.080439 -10.878739 O -0.026702 -0.176769 0.007404 -9.436201 C 0.054737 -0.292126 -0.004326 47.422022 H 0.109213 -0.290828 -0.100987 -15.192958 H 0.131130 -0.293366 0.076141 -16.132481 C -0.035067 -0.414010 0.005047 60.450781 H -0.109925 -0.412219 -0.075574 -20.046765 H 0.024075 -0.506479 -0.003581 -22.029483 H -0.088007 -0.414729 0.101502 -18.767242 Thanks! Keri

Forum Vet

9:12:09 AM PDT - Tue, Oct 6th 2015
Please post both input files

Just Got Here

9:59:36 AM PDT - Tue, Oct 6th 2015

re: changing basis set for ESP module

Thank you.
By "both input files," I assume you mean the optimization and the esp files; however, I will also post the original, non-converging mp2 optimization file, as if this had worked, switching basis sets for the esp calculation would not have been necessary.

Input file for mp2 optimization:

start deoe_cc
title "DEOE in cc-pVDZ basis set"

memory 8192 mb

geometry units an

 C     -1.138458405   0.295977879   4.053849093

 H     -0.445533288   1.163188459   4.099909831

 H     -0.937699150  -0.250465408   5.000113568

 H     -2.204981379   0.606692758   4.036355973

 C     -0.878280440  -0.599376286   2.838121174

 H     -1.588777240  -1.453414605   2.849690334

 H      0.171751759  -0.913615377   3.019799948

 O     -0.889456004   0.159369511   1.63987382

 C     -0.506661211  -0.554156442   0.463286621

 H     -1.270644809  -1.314787788   0.194790778

 H      0.362807111  -1.184783051   0.747286477

 C      0.017283481   0.382141210  -0.680689543

 H     -0.674968178   1.088619621  -1.1866509

 H      0.882008136   0.772750928  -0.102765395

 O      0.641335905  -0.274634875  -1.727535359

 C      1.050331511   0.742455860  -2.74062883

 H      0.160559452   1.313580577  -3.081866636

 H      1.909272602   1.365627192  -2.411693134

 C      1.645811150  -0.133847696  -3.858747259

 H      0.860175341  -0.714554499  -4.38778127

 H      2.024928902   0.563814639  -4.635830263

 H      2.435501911  -0.811680613  -3.469835908

end

basis spherical

 * library cc-pvdz

end

task mp2 optimize

Input file for esp calculation:

restart deoe_cc

basis spherical

 * library aug-cc-pvdz

end

task esp

Input file for mp2 optimiziation with aug-cc-pvdz basis set:
start deoe_cc
title "DEOE in cc-pVDZ basis set"

memory 8192 mb

geometry units an

 C     -1.138458405   0.295977879   4.053849093

 H     -0.445533288   1.163188459   4.099909831

 H     -0.937699150  -0.250465408   5.000113568

 H     -2.204981379   0.606692758   4.036355973

 C     -0.878280440  -0.599376286   2.838121174

 H     -1.588777240  -1.453414605   2.849690334

 H      0.171751759  -0.913615377   3.019799948

 O     -0.889456004   0.159369511   1.63987382

 C     -0.506661211  -0.554156442   0.463286621

 H     -1.270644809  -1.314787788   0.194790778

 H      0.362807111  -1.184783051   0.747286477

 C      0.017283481   0.382141210  -0.680689543

 H     -0.674968178   1.088619621  -1.1866509

 H      0.882008136   0.772750928  -0.102765395

 O      0.641335905  -0.274634875  -1.727535359

 C      1.050331511   0.742455860  -2.74062883

 H      0.160559452   1.313580577  -3.081866636

 H      1.909272602   1.365627192  -2.411693134

 C      1.645811150  -0.133847696  -3.858747259

 H      0.860175341  -0.714554499  -4.38778127

 H      2.024928902   0.563814639  -4.635830263

 H      2.435501911  -0.811680613  -3.469835908

end

basis spherical

 * library aug-cc-pvdz

end

task mp2 optimize
task esp

Note: With this last input file, the norm of the energy gradient did not reach convergence criteria. We tried first optimizing using a smaller basis set (worked fine) and then restarting in aug-cc-pvdz, but this did not help with convergence.

Thanks again,

Keri

Forum Vet

2:18:17 PM PDT - Tue, Oct 6th 2015

An example of projecting MOs from a smaller to a larger basis set is in the input file below.
More details at
http://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#Example_of_...


start deoe_cc
title "DEOE in cc-pVDZ basis set"

memory 8192 mb
 
geometry units an
  C     -1.138458405   0.295977879   4.053849093
  H     -0.445533288   1.163188459   4.099909831
  H     -0.937699150  -0.250465408   5.000113568
  H     -2.204981379   0.606692758   4.036355973
  C     -0.878280440  -0.599376286   2.838121174
  H     -1.588777240  -1.453414605   2.849690334
  H      0.171751759  -0.913615377   3.019799948
  O     -0.889456004   0.159369511   1.63987382
  C     -0.506661211  -0.554156442   0.463286621
  H     -1.270644809  -1.314787788   0.194790778
  H      0.362807111  -1.184783051   0.747286477
  C      0.017283481   0.382141210  -0.680689543
  H     -0.674968178   1.088619621  -1.1866509
  H      0.882008136   0.772750928  -0.102765395
  O      0.641335905  -0.274634875  -1.727535359
  C      1.050331511   0.742455860  -2.74062883
  H      0.160559452   1.313580577  -3.081866636
  H      1.909272602   1.365627192  -2.411693134
  C      1.645811150  -0.133847696  -3.858747259
  H      0.860175341  -0.714554499  -4.38778127
  H      2.024928902   0.563814639  -4.635830263
  H      2.435501911  -0.811680613  -3.469835908
end

basis "smallbasis" spherical
  * library cc-pvdz
end


basis "bigbasis" spherical
  * library aug-cc-pvdz
end

set basis  "smallbasis" 
scf
 vectors input atomic output small.mos
end
task scf

set basis  "bigbasis" 
scf
 vectors input project "smallbasis" small.mos output big.mos
end
task scf


task mp2 optimize
task esp

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