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Pages: 1

#1 2019-12-13 00:03:28

mcurie747
Member
Registered: 2019-12-12
Posts: 21

Running SARC2 Basis Sets in Molcas

Hello everyone!
I'm trying to run some calculations employing the SARC2-QZV-DKH2 (downloaded from https://www.basissetexchange.org/) to analyze a Pr(II) complex. The way to include the basis set was specifying it into the seward input as follows:

&SEWARD &END
cholesky
*oneonly
Expert
Basis set
Pr.....  / inline
  59.00   3
* S-type functions
    23    18
         4449443.7620000
         1857635.6568800
          775559.9167700
          323795.0252900
          135183.9053760
           56439.0643632
           23563.2191371
            9837.60631698
            4107.18490902
            1714.74313297
             715.90251649
             298.88815605
             124.78532729
              52.09767464
              21.75069587
               9.08088075
               3.79125319
               1.58284215
               0.66083407
               0.27589717
               0.11518663
               0.04809023
               0.02007759
      0.000689008461         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.00006110454          0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.001636489666         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.002015988976         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.005812396185         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.012165420259         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* P-type functions
    16    12
           10440.4992500
            4333.62274409
            1798.79195797
             746.63917446
             309.91358082
             128.63834481
              53.39496163
              22.1630800
               9.19940946
               3.81847353
               1.5849648
               0.6578842
               0.27307333
               0.11334676
               0.04704776
               0.0195285
      0.003866669776         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.005882213511         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.029697173008         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.093378946615         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.268631616073         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* D-type functions
    12    9
             587.3791861
             247.01949745
             103.88286402
              43.68743985
              18.37254314
               7.72648484
               3.24933611
               1.36649271
               0.57467195
               0.24167553
               0.10163548
               0.04274231
      0.009453020101         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.035094028263         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.150105555246         0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.38187427178          0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              0.0000000              1.0000000
* F-type functions
     7    4
              59.21149399
              23.79929735
               9.56582103
               3.84485855
               1.54539137
               0.62115016
               0.24966331
      0.017676960899         0.0000000              0.0000000              0.0000000
      0.070663204952         0.0000000              0.0000000              0.0000000
      0.229343738599         0.0000000              0.0000000              0.0000000
      0.394442937625         0.0000000              0.0000000              0.0000000
      0.0000000              1.0000000              0.0000000              0.0000000
      0.0000000              0.0000000              1.0000000              0.0000000
      0.0000000              0.0000000              0.0000000              1.0000000
Pr1       0.000000000      0.000000000      0.000000000 Angstrom
End of basis
.
.
.
##The remaining atoms of the structure C, Si and  H employed the def2 basis set downloaded from the same website
.

The seward and the subsequent HF calculations were completed with no apparent error. However, when I checked the output I could see inconsistencies in the description of the MOs; For example, as expected in lanthanide calculations, I looked for the 7 f orbitals, but I just found one of them....So I guess that I'm doing something in a wrong way.

Any help  will be highly appreciated.....

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#2 2019-12-13 10:52:40

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Running SARC2 Basis Sets in Molcas

Are you just looking at the log file? Could it be that the "missing" orbitals are just high in energy and not printed out (see PROR keyword)?

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#3 2019-12-13 17:26:46

mcurie747
Member
Registered: 2019-12-12
Posts: 21

Re: Running SARC2 Basis Sets in Molcas

Thank you for your reply!
In fact, I just tried employing the PRORbitals 2 1. 2 specification, but it didn't work...I don't know what else to do.

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#4 2019-12-13 17:38:32

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Running SARC2 Basis Sets in Molcas

I just tried "PrOrbitals = 2 1e2 2", and it works as advertised. Maybe you have to increase the energy threshold. In any case, that's only the log file, you should have the full orbital list of coefficients in (choose your format):

$Project.ScfOrb
$Project.scf.molden
$Project.scf.h5

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#5 2019-12-13 20:23:39

mcurie747
Member
Registered: 2019-12-12
Posts: 21

Re: Running SARC2 Basis Sets in Molcas

I understand your suggestion. In fact, looking the molden file I found some MOs with contributions of f orbitals. However, these MOs are very internal and the f contribution is almost null. So, I think maybe SARC2 basis set doesn't run properly in MOLCAS...I don't know

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