SO-DFT calculations.

Just Got Here

10:54:57 AM PDT - Fri, Jun 7th 2013

Hi All,

    I am new user of NWChem. I am using SO-DFT module in NWChem package, where I am trying to estimate two states of dinuclear complex (High Spin and Broken Symmetry) to estimate the magnetic exchange. I have designed the SO basis set for the Gd, where I have used the (CSDZ ECP) basis set. To compute the High spin and Broken Symmetry states, I have fragmented the complex in order to generate the proper guess orbitals to compute these states. Task SODFT is working properly when I fragmented the system and .mos generated properly. But When I am combining the .mos to compute the particular spin states, it end up with error.

It seems that I have problem with technical issues. could some one suggest the me how to solve this problem...

NWChem DFT Module

                                -----------------

                               SO-VGD-calculations

------------------------------------------------------------------------

bas_ecce_print_basis: fatal error:stype      911

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

  327: task sodft energy

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error in the specified basis set

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section:

0:0:bas_ecce_print_basis: fatal error:stype:: 911
(rank:0 hostname:singlet.chem.iitb.ac.in pid:5246):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: No such file or directory

 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).

system error message: Invalid argument

------------------------------------------------------------------------

bas_ecce_print_basis: fatal error:stype      911

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

  327: task sodft energy

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error in the specified basis set

------------------------------------------------------------------------

Forum Vet

2:14:59 PM PDT - Fri, Jun 7th 2013
Could you rerun this with the "ecce_print" keyword removed from the input deck. If this does not resolve the issue, please post the input deck. Bert

Just Got Here

11:26:37 PM PDT - Thu, Jun 20th 2013

SODFT Calculations

Thanks for your reply, I tried to run without the ecce_print keyword but still there is a problem. I am not sure what is the actual error in my input. So I am just posting the input file.

Title "CRGD-calculations"

start CRGD
memory 1000 mb
echo

set tolguess 1.0e-7

geometry Gd noautoz
GD 0.00000 8.31870 4.27930
end
geometry Crup noautoz
CR 0.00000 4.88840 4.27930
end
geometry Crdn noautoz
CR 0.00000 4.88840 4.27930
end
geometry ligand noautoz

 N        0.15210        3.38970        2.83390

 N        2.05080        4.69790        4.17350

 C        1.80200        2.04350        1.65420

 C        1.44550        3.02460        2.59310

 C       -0.80620        2.80460        2.12170

 H       -1.71150        3.03180        2.30050

 C        3.81810        3.37020        3.15260

 C        2.46490        3.70440        3.32710

 C       -0.53520        1.86560        1.11860

 H       -1.24250        1.49430        0.60590

 C        0.75830        1.48710        0.88390

 H        0.95420        0.85260        0.20540

 C        2.96900        5.39830        4.83560

 H        2.68810        6.10070        5.40900

 C        4.76090        4.11990        3.88040

 H        5.68670        3.92760        3.79830

 C        3.18930        1.68660        1.51660

 H        3.43520        1.00070        0.90720

 C        4.15410        2.31190        2.23890

 H        5.06140        2.04760        2.13960

 C        4.34390        5.12570        4.70870

 H        4.97820        5.63890        5.19500

 N       -0.15210        3.38970        5.72460

 N       -2.05080        4.69790        4.38510

 C       -1.80200        2.04350        6.90440

 C       -1.44550        3.02460        5.96550

 C        0.80620        2.80460        6.43690

 H        1.71150        3.03180        6.25800

 C       -3.81810        3.37020        5.40590

 C       -2.46490        3.70440        5.23150

 C        0.53520        1.86560        7.43990

 H        1.24250        1.49430        7.95260

 C       -0.75830        1.48710        7.67460

 H       -0.95420        0.85260        8.35310

 C       -2.96900        5.39830        3.72300

 H       -2.68810        6.10070        3.14950

 C       -4.76090        4.11990        4.67810

 H       -5.68670        3.92760        4.76030

 C       -3.18930        1.68660        7.04200

 H       -3.43520        1.00070        7.65130

 C       -4.15410        2.31190        6.31960

 H       -5.06140        2.04760        6.41890

 C       -4.34390        5.12570        3.84980

 H       -4.97820        5.63890        3.36350

end
geometry bridge noautoz

 O       -0.14070        6.33480        3.02900

 C       -0.11550        6.16860        1.61070

 H       -0.18880        5.21520        1.39160

 H        0.72680        6.52030        1.25470

 H       -0.86690        6.65400        1.21190

 O        0.14070        6.33480        5.52950

 C        0.11550        6.16860        6.94780

 H        0.18880        5.21520        7.16690

 H       -0.72680        6.52030        7.30390

 H        0.86690        6.65400        7.34670

end
geometry Nitrate noautoz

 N       -2.09400        9.83910        2.86850

 O       -2.97960       10.48190        2.30770

 O       -1.84410        8.63990        2.54360

 O       -1.38560       10.34200        3.80140

 N        2.09300        8.57100        2.22920

 O        2.33320        7.96010        3.31520

 O        0.92800        9.05850        2.09430

 O        2.94300        8.69240        1.34640

 N        2.09400        9.83910        5.69010

 O        2.97960       10.48190        6.25080

 O        1.84410        8.63990        6.01490

 O        1.38560       10.34200        4.75720

 N       -2.09300        8.57100        6.32940

 O       -2.33320        7.96010        5.24330

 O       -0.92800        9.05850        6.46430

 O       -2.94300        8.69240        7.21210

end

geometry full noautoz
GD 0.00000 8.31870 4.27930
CR 0.00000 4.88840 4.27930

 N        0.15210        3.38970        2.83390

 N        2.05080        4.69790        4.17350

 C        1.80200        2.04350        1.65420

 C        1.44550        3.02460        2.59310

 C       -0.80620        2.80460        2.12170

 H       -1.71150        3.03180        2.30050

 C        3.81810        3.37020        3.15260

 C        2.46490        3.70440        3.32710

 C       -0.53520        1.86560        1.11860

 H       -1.24250        1.49430        0.60590

 C        0.75830        1.48710        0.88390

 H        0.95420        0.85260        0.20540

 C        2.96900        5.39830        4.83560

 H        2.68810        6.10070        5.40900

 C        4.76090        4.11990        3.88040

 H        5.68670        3.92760        3.79830

 C        3.18930        1.68660        1.51660

 H        3.43520        1.00070        0.90720

 C        4.15410        2.31190        2.23890

 H        5.06140        2.04760        2.13960

 C        4.34390        5.12570        4.70870

 H        4.97820        5.63890        5.19500

 N       -0.15210        3.38970        5.72460

 N       -2.05080        4.69790        4.38510

 C       -1.80200        2.04350        6.90440

 C       -1.44550        3.02460        5.96550

 C        0.80620        2.80460        6.43690

 H        1.71150        3.03180        6.25800

 C       -3.81810        3.37020        5.40590

 C       -2.46490        3.70440        5.23150

 C        0.53520        1.86560        7.43990

 H        1.24250        1.49430        7.95260

 C       -0.75830        1.48710        7.67460

 H       -0.95420        0.85260        8.35310

 C       -2.96900        5.39830        3.72300

 H       -2.68810        6.10070        3.14950

 C       -4.76090        4.11990        4.67810

 H       -5.68670        3.92760        4.76030

 C       -3.18930        1.68660        7.04200

 H       -3.43520        1.00070        7.65130

 C       -4.15410        2.31190        6.31960

 H       -5.06140        2.04760        6.41890

 C       -4.34390        5.12570        3.84980

 H       -4.97820        5.63890        3.36350

O       -0.14070        6.33480        3.02900

 C       -0.11550        6.16860        1.61070

 H       -0.18880        5.21520        1.39160

 H        0.72680        6.52030        1.25470

 H       -0.86690        6.65400        1.21190

 O        0.14070        6.33480        5.52950

 C        0.11550        6.16860        6.94780

 H        0.18880        5.21520        7.16690

 H       -0.72680        6.52030        7.30390

 H        0.86690        6.65400        7.34670

N       -2.09400        9.83910        2.86850

 O       -2.97960       10.48190        2.30770

 O       -1.84410        8.63990        2.54360

 O       -1.38560       10.34200        3.80140

 N        2.09300        8.57100        2.22920

 O        2.33320        7.96010        3.31520

 O        0.92800        9.05850        2.09430

 O        2.94300        8.69240        1.34640

 N        2.09400        9.83910        5.69010

 O        2.97960       10.48190        6.25080

 O        1.84410        8.63990        6.01490

 O        1.38560       10.34200        4.75720

 N       -2.09300        8.57100        6.32940

 O       -2.33320        7.96010        5.24330

 O       -0.92800        9.05850        6.46430

 O       -2.94300        8.69240        7.21210

end

BASIS "ao basis" print
Gd SP

  17.2400000000000       3.607000091537422E-003 -2.072870013100241E-002

  3.34600000000000       0.737570618717857       0.519148703280945

  2.42900000000000       -1.71492784352095       -1.48838220940636

Gd SP

 0.934900000000000        1.00000000000000        1.00000000000000

Gd SP

 0.358800000000000        1.00000000000000        1.00000000000000

Gd SP

 8.105000000000000E-002   1.00000000000000        1.00000000000000

Gd D

 0.857300000000000       0.305193173183232

 0.412800000000000       0.739945149015201

Gd D

 0.151900000000000        1.00000000000000

Gd F

  77.6000000000000       1.583755898700157E-002

  28.6100000000000       9.647586944747537E-002

  12.1300000000000       0.235859801924552

  5.23900000000000       0.380304259854489

  2.30500000000000       0.373451413617453

 0.994200000000000       0.241992063517626

Gd F

 0.403100000000000        1.00000000000000

Cr S

254477.8070400              0.23386945693E-03      

 38131.7970540              0.18142601800E-02      

  8675.2930607              0.94363925721E-02      

  2455.0099848              0.38343639367E-01      

   799.16217787             0.12459194837    

   286.90021489             0.29489696029    

   111.25413232             0.41846149607    

    43.864152636            0.21633763420

Cr S

   279.32669173            -0.23450908111E-01      

    86.274732376           -0.11080370027    

    13.555756113            0.53028965842    

     5.6978112751           0.51603516947

Cr S

     8.5636582615          -0.38109545675    

     1.3988296768           1.1991591436

Cr S

     0.57288171116          1.0000000

Cr S

     0.090096171317         1.0000000

Cr S

     0.034125885135         1.0000000

Cr P

  1306.4398864              0.24277326185E-02      

   309.25311441             0.19544041017E-01      

    98.996273963            0.90651794553E-01      

    36.756916451            0.25699279154    

    14.566657077            0.40935504891    

     5.8739937432           0.23729388849

Cr P

    22.890999695           -0.28166026613E-01      

     3.0855001822           0.56034120148    

     1.2132329118           0.98119019650

Cr P

     0.44931680699          1.0000000

Cr D

    43.720074476            0.13622964026E-01      

    12.391242652            0.78935180133E-01      

     4.2639442006           0.23833840000    

     1.5525221790           0.39526851122

Cr D

     0.53761929485          1.0000000

Cr D

     0.16493173074          1.0000000

H S

        18.7311370              0.03349460

         2.8253937              0.23472695

         0.6401217              0.81375733

H S

         0.1612778              1.00000000

C S

      3047.5249000              0.0018347

       457.3695100              0.0140373

       103.9486900              0.0688426

        29.2101550              0.2321844

         9.2866630              0.4679413

         3.1639270              0.3623120

C SP

         7.8682724             -0.1193324              0.0689991

         1.8812885             -0.1608542              0.3164240

         0.5442493              1.1434564              0.7443083

C SP

         0.1687144              1.0000000              1.0000000

N S

      4173.5110000              0.0018348

       627.4579000              0.0139950

       142.9021000              0.0685870

        40.2343300              0.2322410

        12.8202100              0.4690700

         4.3904370              0.3604550

N SP

        11.6263580             -0.1149610              0.0675800

         2.7162800             -0.1691180              0.3239070

         0.7722180              1.1458520              0.7408950

N SP

         0.2120313              1.0000000              1.0000000

O S

      5484.6717000              0.0018311

       825.2349500              0.0139501

       188.0469600              0.0684451

        52.9645000              0.2327143

        16.8975700              0.4701930

         5.7996353              0.3585209

O SP

        15.5396160             -0.1107775              0.0708743

         3.5999336             -0.1480263              0.3397528

         1.0137618              1.1307670              0.7271586

O SP

         0.2700058              1.0000000              1.0000000

END

ECP
Gd nelec 46
Gd ul

   1    13.095090800   -15.786726000

   1     2.569738560    -6.127778140

Gd s

   2     2.702265230  -137.902125000

   2     2.933477410   208.964540000

   0     9.850809640    16.858693600

Gd p

   0    10.256201200    11.130834300

   2     2.452732130   131.651321000

   2     2.196934270   -77.444300800

Gd d

   2     2.247169230    31.466411800

   0     6.430643690     8.345072860

END

SO
Gd ul

 2     0.1936     -0.002991

 2     0.7674     0.016336

 2     2.6746     -0.054906

 2     10.6942    0.231773

 2     54.9518    -0.308907

 1     168.3198   0.744017

Gd P

 2      0.5348      7.656000

 2      0.7927      -37.030000

 2      1.1057      64.505654

 2      1.6420      -62.416736

 2      2.6371      43.005868

 2      4.7790      -26.468036

 1      6.1238      3.420000

 0      18.1064     -0.325904

Gd D

 2      0.9454   -1.175800

 2      1.0870   -0.622737

 2      1.3824   10.067101

 2      1.9103   -20.624451

 2      2.7984   21.943850

 2      4.0477   -8.987886

 1      9.7598   0.297823

 0      15.5826  -0.002343

end

set geometry Gd
charge 3.0
dft

xc B3lyp

odft

iterations 400

convergence  energy 1e-6 density 5e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 8

mulliken

vectors input atomic \

        output Gd_SO.mos

end
task sodft energy

set geometry Crup
charge 3.0
dft

xc B3lyp

odft

iterations 400

convergence  energy 1e-6 density 1e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 4

mulliken

vectors input atomic \

        output Crup_SO.mos

end
task sodft energy

set geometry Crdn
charge 3.0
dft

xc B3lyp

odft

iterations 400

convergence  energy 1e-6 density 1e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult -4

mulliken

vectors input atomic \

        output Crdn_SO.mos

end
task sodft energy

set geometry ligand
charge 0.0
dft

xc B3lyp

odft

iterations 400

convergence  energy 1e-6 density 1e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 1

mulliken

vectors input atomic \

        output ligand_SO.mos

end
task sodft energy

set geometry bridge
charge -2
dft

xc B3lyp

odft

iterations 400

convergence  energy 1e-6 density 1e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 1

mulliken

vectors input atomic \

        output bridge_SO.mos

end
task sodft energy

set geometry Nitrate
charge -4.0
dft

xc B3lyp

odft

iterations 400

convergence  energy 1e-6 density 1e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 1

mulliken

vectors input atomic \

        output Nitrate_SO.mos

end
task sodft energy

set geometry full
charge 0.0
dft

xc B3lyp

odft

iterations 800

convergence  energy 1e-6 density 5e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 11
mulliken
vectors input fragment Gd_SO.mos Crup_SO.mos ligand_SO.mos bridge_SO.mos Nitrate_SO.mos output Full-SO-CrGd-HS.mos
end
task sodft

set geometry full
charge 0.0
dft

xc B3lyp

odft

iterations 800

convergence  energy 1e-6 density 5e-4 gradient 5e-4 \

             ncydp 0 damp 80 dampon 1d9 dampoff 1d-1  \

             ncyds 0 diis 5  diison 1d-2

mult 5
mulliken
vectors input fragment Gd_SO.mos Crdn_SO.mos ligand_SO.mos bridge_SO.mos Nitrate_SO.mos output Full-SO-CrGd-HS.mos
end
task sodft

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