The guess and guess_basis Sections of the Jaguar Input File

  • Overview
  • Examples

If an input file has a non-empty guess section, the keyword iguess in the gen section is set to 1, and an initial guess for the wave function is read from the guess section. If the keyword basgss, is included, the coefficients given in the guess section are interpreted as coefficients of functions from the basis set specified with this keyword. For instance,

&guess  basgss=6-31g**

If no basgss setting is given or if basgss is set to non_standard, the basis set for the guess is that specified by the basis keyword setting in the gen section. You should ensure that the initial guess given in the guess section is for the this basis set. Otherwise, a poor or meaningless guess is obtained and the calculation might not converge. Similarly, the ordering of the basis functions within the set being used must be the same as that used for the ordering of coefficients in the guess section.

This next line of the section should begin with a set of coefficients describing the contribution of each function in the basis set to the first molecular orbital, and continue on with similar coefficient sets for each molecular orbital. A single line, whose content is unimportant, should precede each molecular orbital’s set of coefficients. If you like, you can use this line to label the molecular orbital for your own convenience.

If you choose to write the occupied orbitals, or occupied and virtual orbitals, from one run and use them in the guess section for another run, you must make sure to choose a proper format. In the Output tab of the Jaguar panel, you could select Occupied or All from the Orbitals option menu and All values (f19.15, list) or All values (f8.5, list) from the Format option menu for the original run, as described in Jaguar Output Options for Orbitals, and the resulting orbital output could be copied from the output file into the guess section of the input file for the next run. Similarly, you could set the relevant orbital output keyword to 4, 5, 9, or 10 in the gen section of the input file for the first run, as described in Orbital Output Keywords in the Jaguar Input File, and use the resulting output file’s orbital output in the guess section of the input file for the next run.

A sample guess section for water with an STO‑3G basis set follows. The oxygen is atom 1, and for each molecular orbital, coefficients for the oxygen’s 1s, 2s, 2px, 2py, and 2pz orbitals are input. The 1s coefficient for the first hydrogen atom follows, followed by the 1s coefficient for the second hydrogen.

&guess  basgss=sto-3g
1: orbital energy = -.20251577D+02
   .99421641D+00  .25847131D-01  .31906711D-02   .88241647D-15
   .26760209D-02  -.55838749D-02 -.55838749D-02
2: orbital energy = -.12575489D+01
   -.23376569D+00 .84444935D+00  .94117884D-01   -.39742456D-17
   .78936818D-01  .15559441D+00  .15559441D+00
3: orbital energy = -.59385470D+00
   .30846088D-09  -.13714419D-08 -.39372414D+00 .21348436D-14
   .46944485D+00  .44922200D+00  -.44922200D+00
4: orbital energy = -.45973017D+00
   .10403593D+00  -.53816730D+00 .57914834D+00  -.40089482D-14
   .48573263D+00  .29510298D+00  .29510298D+00
5: orbital energy = -.39261707D+00
   .26538042D-15  -.27636653D-14 .26424743D-14  .10000000D+01
   .56164871D-15  .78183836D-15  .26536093D-14
&

The guess_basis section is only needed if the basis set for the guess in the guess section is nonstandard: that is, it consists of multiple basis sets. This section lists each atom for which the basis is not defined by the basis keyword in the gen section, along with the basis set for the atom. An example is given below.

&guess_basis
27       cc-pvtz(-f)     
28       cc-pvtz(-f)     
33       cc-pvtz(-f)     
34       cc-pvtz(-f)     
&

Single Point Energy Examples

Note: The &orbman section describing the orbital transformation (required to run Delta SCF) can be more easily constructed using the utility script `modify_scf_guess`. See the documentation for that script for details.

Example input file (ene-deltascf-0001.in):

&gen 
basis=6-311+g* 
dftname=pbe0 
iuhf=1 
nops=1
idelta_scf=1 
&
&zmat
 C1             0.0000000000            -0.7107887748             3.6490564281
 C2             0.0000000000             0.7107887748             3.6490564281
 C3             0.0000000000             1.4023218469             2.4710502117
 C4             0.0000000000             0.7188886479             1.2196975604
 C5             0.0000000000             1.3991907712            -0.0001632890
 C6             0.0000000000             0.7192950187            -1.2202193948
 C7             0.0000000000             1.4026573789            -2.4709582344
 C8             0.0000000000             0.7107583634            -3.6485960950
 C9             0.0000000000            -0.7107583634            -3.6485960950
 C10            0.0000000000            -1.4026573789            -2.4709582344
 C11            0.0000000000            -0.7192950187            -1.2202193948
 C12            0.0000000000            -1.3991907712            -0.0001632890
 C13            0.0000000000            -0.7188886479             1.2196975604
 C14            0.0000000000            -1.4023218469             2.4710502117
 H15            0.0000000000            -1.2452041562             4.5953507116
 H16            0.0000000000             1.2452041562             4.5953507116
 H17            0.0000000000             2.4899811828             2.4687244101
 H18            0.0000000000             2.4878032732             0.0004180455
 H19            0.0000000000             2.4903008426            -2.4682283215
 H20            0.0000000000             1.2453021195            -4.5946834654
 H21            0.0000000000            -1.2453021195            -4.5946834654
 H22            0.0000000000            -2.4903008426            -2.4682283215
 H23            0.0000000000            -2.4878032732             0.0004180455
 H24            0.0000000000            -2.4899811828             2.4687244101
&
&orbman
hfiglcmoa 47,48,90.0 end
&
&guess  basgss=6-311+g* numd=5
Alpha Molecular Orbitals
    1 Alpha Orbital Energy   -10.241306 Occupation  1.000000 Symmetry A1      
 -0.000109175529237  0.000008596868287  0.000000000000000 -0.000050625978989
  ! ...
  ! The rest of the section has been truncated. Please download the input file to see the full version.
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_deltascf_0001 ene-deltascf-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-deltascf-0001.in
Output files

Note: This is a useful trick for getting difficult systems (e.g., radicals) to converge. The orbitals can be found in a restart.in file produced from the calculation.

Example input file (ene-scfconvcntrl-0003.in):

&gen
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&
&guess  basgss=ps_6-31g** numd=6
    1 Orbital Energy   -19.137912 Occupation  1.000000 Symmetry A1      
  0.992880915934908  0.026225037673182  0.000000000000000  0.000000000000000
  0.001239971059993  0.010291489041745  0.000000000000000  0.000000000000000
  0.000221386108921 -0.007743246694458 -0.007494271944332 -0.007547712588430
  0.000000000000000  0.000000000000000  0.000000000000000  0.000148959513868
 -0.001148815882186  0.000000000000000  0.000274557507862  0.000168561459664
  0.000148959513868 -0.001148815882186  0.000000000000000 -0.000274557507862
  0.000168561459664
    2 Orbital Energy    -0.997203 Occupation  1.000000 Symmetry A1      
  0.210496768619280 -0.467635456234697  0.000000000000000  0.000000000000000
 -0.119135940933675 -0.422278355750582  0.000000000000000  0.000000000000000
 -0.041137068868302  0.008087623783366 -0.000200567535665 -0.002966507091668
  0.000000000000000  0.000000000000000  0.000000000000000 -0.151922233936756
 -0.017732073080641  0.000000000000000  0.021044020735734  0.012435680375692
 -0.151922233936756 -0.017732073080641  0.000000000000000 -0.021044020735734
  0.012435680375692
    3 Orbital Energy    -0.514918 Occupation  1.000000 Symmetry B2      
  0.000000000000000  0.000000000000000  0.000000000000000 -0.513979114936236
  0.000000000000000  0.000000000000000  0.000000000000000 -0.247220673297246
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.028829201460329 -0.244117083217063
 -0.157268545735933  0.000000000000000  0.006106286029788  0.015852849570293
  0.244117083217063  0.157268545735933  0.000000000000000  0.006106286029788
 -0.015852849570293
    4 Orbital Energy    -0.370941 Occupation  1.000000 Symmetry A1      
  0.087607068042455 -0.174142328012474  0.000000000000000  0.000000000000000
  0.552672317208281 -0.416216703927861  0.000000000000000  0.000000000000000
  0.364090155978339  0.001447584722900  0.004458730705741  0.046182911557489
  0.000000000000000  0.000000000000000  0.000000000000000  0.144220403585330
  0.116333865940895  0.000000000000000 -0.010266003169431  0.010594348657514
  0.144220403585330  0.116333865940895  0.000000000000000  0.010266003169431
  0.010594348657514
    5 Orbital Energy    -0.291906 Occupation  1.000000 Symmetry B1      
  0.000000000000000  0.000000000000000 -0.643987339878076  0.000000000000000
  0.000000000000000  0.000000000000000 -0.494550264969464  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.029073548451809  0.000000000000000  0.000000000000000
  0.000000000000000 -0.020986691151801  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.020986691151801  0.000000000000000
  0.000000000000000
    6 Orbital Energy     0.065283 Occupation  0.000000 Symmetry A1      
  0.101165905284707 -0.117488823844051  0.000000000000000  0.000000000000000
 -0.275930743710533 -1.261598964736530  0.000000000000000  0.000000000000000
 -0.470141687200279  0.057733748295047  0.051932720976175  0.032520787867555
  0.000000000000000  0.000000000000000  0.000000000000000  0.090428202222922
  0.969305976507898  0.000000000000000  0.007038730468908  0.004357003102150
  0.090428202222922  0.969305976507898  0.000000000000000 -0.007038730468908
  0.004357003102150
    7 Orbital Energy     0.151037 Occupation  0.000000 Symmetry B2      
  0.000000000000000  0.000000000000000  0.000000000000000  0.410526229623996
  0.000000000000000  0.000000000000000  0.000000000000000  0.758755749260901
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.018466166746312 -0.103618232818689
 -1.286436552986356  0.000000000000000  0.002873008094825 -0.003716649804509
  0.103618232818689  1.286436552986356  0.000000000000000  0.002873008094825
  0.003716649804509
    8 Orbital Energy     0.756755 Occupation  0.000000 Symmetry B2      
  0.000000000000000  0.000000000000000  0.000000000000000  0.202632244670854
  0.000000000000000  0.000000000000000  0.000000000000000  0.165682450854096
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.265630903871454 -0.770813952827736
  0.795735004265056  0.000000000000000 -0.049577780608644 -0.099595013011663
  0.770813952827736 -0.795735004265056  0.000000000000000 -0.049577780608644
  0.099595013011663
    9 Orbital Energy     0.805373 Occupation  0.000000 Symmetry A1      
  0.037223768355308 -0.089074053838715  0.000000000000000  0.000000000000000
 -0.647174566484254  0.241217878926438  0.000000000000000  0.000000000000000
  0.557217523244462 -0.109141636078334  0.261837498034812  0.093742052665612
  0.000000000000000  0.000000000000000  0.000000000000000  0.567538933184591
 -0.602150308541155  0.000000000000000  0.164356387642269  0.068153059776462
  0.567538933184591 -0.602150308541155  0.000000000000000 -0.164356387642269
  0.068153059776462
   10 Orbital Energy     0.891389 Occupation  0.000000 Symmetry B1      
  0.000000000000000  0.000000000000000  0.959657960484517  0.000000000000000
  0.000000000000000  0.000000000000000 -1.037302479979075  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.016038761562019  0.000000000000000  0.000000000000000
  0.000000000000000 -0.002063210753856  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.002063210753856  0.000000000000000
  0.000000000000000
   11 Orbital Energy     0.893504 Occupation  0.000000 Symmetry A1      
  0.012993423130669 -0.816770879959331  0.000000000000000  0.000000000000000
  0.530663423163693  1.350604173834527  0.000000000000000  0.000000000000000
 -0.807471582570405 -0.323525150632723 -0.147994956176359 -0.272629738838947
  0.000000000000000  0.000000000000000  0.000000000000000  0.501603669569776
 -0.380967622504291  0.000000000000000  0.019583941862538 -0.037307705649859
  0.501603669569776 -0.380967622504291  0.000000000000000 -0.019583941862538
 -0.037307705649859
   12 Orbital Energy     1.015468 Occupation  0.000000 Symmetry B2      
  0.000000000000000  0.000000000000000  0.000000000000000  0.864441137245919
  0.000000000000000  0.000000000000000  0.000000000000000 -1.795453976626276
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.090820410386595  0.152671853962048
  0.962904722500432  0.000000000000000 -0.144864709112403 -0.090148554896206
 -0.152671853962048 -0.962904722500432  0.000000000000000 -0.144864709112403
  0.090148554896206
   13 Orbital Energy     1.175139 Occupation  0.000000 Symmetry A1      
 -0.076859206931837 -1.425342016698480  0.000000000000000  0.000000000000000
 -0.351499720824945  3.526987972058163  0.000000000000000  0.000000000000000
  0.990358242637654 -0.277888324796836 -0.625904247738431 -0.333506747417183
  0.000000000000000  0.000000000000000  0.000000000000000 -0.326787787870999
 -0.769844379518160  0.000000000000000 -0.033704340603147  0.110024456079079
 -0.326787787870999 -0.769844379518160  0.000000000000000  0.033704340603147
  0.110024456079079
   14 Orbital Energy     1.529442 Occupation  0.000000 Symmetry A2      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.680044892054387  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.350771720431942  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.350771720431942  0.000000000000000
  0.000000000000000
   15 Orbital Energy     1.537887 Occupation  0.000000 Symmetry A1      
 -0.028105220346004 -0.323815878225270  0.000000000000000  0.000000000000000
 -0.062303011916757  0.901461257934655  0.000000000000000  0.000000000000000
  0.519515382729419  0.245731743003171  0.255566830840733 -0.788790654298662
  0.000000000000000  0.000000000000000  0.000000000000000 -0.237421643795249
 -0.156372160062239  0.000000000000000  0.182443286308371 -0.248297616890383
 -0.237421643795249 -0.156372160062239  0.000000000000000 -0.182443286308371
 -0.248297616890383
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_scfconvcntrl_0003 ene-scfconvcntrl-0003.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-scfconvcntrl-0003.in
Output files