Initial Guess Keywords in the Jaguar Input File

  • Overview
  • Examples

Table 1 lists the keywords related to the initial guess and the meaning of the values each keyword can take on. Most of the keyword values in Table 1 correspond to options described in SCF Settings.

Table 1. Initial guess keywords

Keyword

Value

Description

atguess

0

No effect

 

1

Generate a spherically averaged atomic wave function for use in the default.atomig file (see The Initial Guess Data File). Sets the energy convergence to 1.0e-10, uses the GVB-DIIS convergence method (iconv=4) and the highest accuracy cutoffs in the SCF.

igonly

0

No effect

 

1

Use initial guess or input wave function for any post-SCF calculations, skipping SCF step. No J, K, or Fock matrices are created, therefore properties that require any of these matrices cannot be calculated.

iguess

0

Generate initial guess by diagonalizing one-electron Hamiltonian

 

1

Read initial guess from guess section from input file or from guess file specified in WAVEFNFILE line (iguess=1 automatically if input file contains non-empty guess section)

 

10

Construct initial guess from orbitals that give best overlap with atomic orbitals in default.atomig (or other .atomig file listed in the input file) obtained by SCF calculations on atoms (note that if guess section exists, this is not the default choice)

 

11

Construct initial guess from orbitals whose sum of densities best agrees with the sum of densities of the atomic orbitals in default.atomig (or the specified .atomig file)

 

25

For a system that contains transition metal atoms, construct a high-quality initial guess using ligand field theory as described in Ref. [21].

 

30

For a system that contains transition metal atoms, construct a high-quality initial guess using ligand field theory including d-d repulsion, as described in Ref. [21].

inewguess

0

Do not generate a new default initial guess if the original guess is bad.

 

1

Generate a new initial guess if the supplied guess is bad. The quality of the guess is determined by testing the maximum absolute value of the DIIS error vector; if it is larger than guess_thresh; a new guess is generated with the default method.

guess_thresh

1.0

Threshold for determining if the original guess is bad, based on the maximum absolute value of the DIIS error vector.

ihamtyp

0

Construct Hamiltonian using standard orbitals

 

2

Make highest two orbitals in initial guess an open-shell singlet pair (ROHF only)

 

3

Input Hamiltonian in ham section (ihamtyp=3 by default if a non-empty ham section exists)

ioss

0

Use the default open-shell guess.

 

1

Set up an “open-shell singlet” initial guess by mixing the LUMO into the HOMO, and set isymm=0 and iuhf=1. See text.

istate

0

Use the default state selection when there are degenerate states in transition-metal systems. Same as setting istate=1.

 

n

Perform calculation on state number n. n is the index of the state in the output from hfig for degenerate states in transition-metal systems.

opt325

0.01

For a system that contains transition metal atoms, set the energy threshold (in hartrees) when generating the set of degenerate states of possible d orbital occupations. States whose energies agree to within this threshold are considered degenerate.

If you want to perform an “open-shell singlet” calculation using UDFT or UHF, set ioss=1. The alpha and beta HOMO are replaced with a mixture of the HOMO and LUMO, as follows:

The orbitals are taken from a closed-shell starting guess. The LUMO remains the same. This option also sets isymm=0 and iuhf=1. Do not use this keyword for transition metals, for which you should use the 2spin column in an atomic section to set up an antiferromagnetic guess.

Note: This starting guess does not correspond to the open-shell singlet state, but is a mixture of singlet closed-shell and triplet open-shell states. The final wave function in a UHF calculation will not necessarily correspond to what would be obtained in an ROHF calculation, and might be a mixture of a singlet and a triplet state. You should check the value of S2 in the output to determine the extent of spin contamination. In UDFT calculations, exchange is handled differently, and all that can be concluded is that the final density represents the lowest state. This is more correctly described as a spin-polarized method rather than an open-shell singlet method; for UDFT it yields the correct dissociation behavior for a sigma bond.

In the transition metal initial guess section (tmig), Jaguar generates a set of states with all possible d orbital occupations. You can select one of these states by setting istate to the state index. This capability is useful when there are degenerate states, such as in highly symmetric transition metal complexes. When degenerate states are encountered, Jaguar prints a warning message that lists the states with a state index number, and by default continues the calculation with the first state. By default, states are considered degenerate if they agree within 0.01 hartrees, however, this threshold can be modified using the opt325 keyword. This calculation might not converge to the ground state, so you should run calculations for each state to determine which is the desired state. To run a calculation with another state, set istate to the state index number listed in the output.

Single Point Energy Examples

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

&gen
dftname=b3lyp-d3
basis=lacv3p
iuhf=1
molchg=-2
multip=5
&
&zmat
Fe1  4.2790000000  1.6230000000  0.9160000000
S2   5.1260000000  0.2170000000 -0.8060000000
S3   3.9930000000 -0.1270000000  2.5250000000
S4   5.4270000000  3.5210000000  1.8230000000
S5   2.2710000000  2.7920000000  0.3720000000
O6   1.0340000000  5.8730000000  1.7610000000
O7   3.9540000000  6.5300000000  3.2050000000
O8   5.2370000000 -3.4260000000 -0.9770000000
O9   4.2860000000 -3.6930000000  2.1560000000
C10  4.0070000000  4.4170000000  1.8550000000
C11  2.7590000000  4.1370000000  1.2760000000
C12  2.1290000000  5.3630000000  1.8060000000
C13  3.4980000000  5.6900000000  2.4770000000
C14  4.9190000000 -1.1840000000  0.1370000000
C15  4.4790000000 -1.3210000000  1.4470000000
C16  4.5460000000 -2.8020000000  1.3920000000
C17  4.9880000000 -2.6590000000 -0.0770000000
&
&atomic
atom   formal   multip
Fe1      +2       5
S2       -1       1
S3       -1       1
S4       -1       1
S5       -1       1
&

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

$SCHRODINGER/jaguar run -jobname=ene_atomdef_0001 ene-atomdef-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-atomdef-0001.in
Output files

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

Calculation of Molecular Properties Examples

Note: To properly model density around the Fe nucleus, a special partridge-1 basis set is defined in the &atomic section. Additional definitions are employed in the input to improve convergence behavior, including (1) charge and spins of several atoms in the &atomic section, and (2) nops=1 and vhift=0.0 in the &gen section.

Example input file (prop-moessbauer-0001.in):

&gen
mossbauer=1
dftname=b3lyp
basis=cc-pvdz
multip=6
molchg=-2
nops=1
vshift=0.0
&
&zmat
Fe1 5.3897000000 2.9179000000 3.3439000000
Cl2 7.0882000000 1.4535000000 4.1314000000
Cl3 3.7609000000 1.4064000000 4.1734000000
Cl4 3.6737000000 4.5069000000 2.9302000000
Cl5 7.0474000000 4.4650000000 2.7828000000
Cl6 5.3231000000 2.0080000000 1.2007000000
O7  5.4927000000 3.7637000000 5.3506000000
H8  5.3019000000 3.2697000000 6.1216000000
H9  4.9612000000 4.5148000000 5.4634000000
&
&atomic
atom   formal   multip
Fe1      +3       6
Cl2      -1       1
Cl3      -1       1
Cl4      -1       1
Cl5      -1       1
Cl6      -1       1
atom basis
Fe1 partridge-1
&

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

$SCHRODINGER/jaguar run -jobname=prop_moessbauer_0001 prop-moessbauer-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: prop-moessbauer-0001.in
Output files

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

&gen
relham=zora-1c
dftname=B3LYP
basis=dyall-2zcvp_zora-j-pt-gen
&
&zmat
Au1  0.0  0.0    0.0
H2   0.0  0.0  1.524
&

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

$SCHRODINGER/jaguar run -jobname=ene_relativ_0001 ene-relativ-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-relativ-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

Workflow Examples

Note: The multiplicity keyword in the command line may also be set to low, high, intermediate, excited, or all to focus the investigation on different spin states of interest.

Example input structure file (wflow-spinstate-0001.mae):

{ 
 s_m_m2io_version
 :::
 2.0.0 
} 

f_m_ct { 
 s_m_title
 i_m_Spin_multiplicity
 i_m_ct_format
 :::
 fe(oh6)3+ 
  1
  2
 m_atom[19] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_color
  i_m_atomic_number
  i_m_formal_charge
  s_m_color_rgb
  s_m_atom_name
  s_m_label_format
  i_m_label_color
  s_m_label_user_text
  s_j_Density_at_Nucleus
  s_j_Quadrupole_Splitting
  :::
  1 80 0.098986 -0.045775 -0.057389 4 26 3 1E1EE1  Fe1  "%XF"  2 ""  "  11201.8591"  "   0.278" 
  2 21 2.122304 -0.034667 0.019096 70 8 0 FF2F2F  O2  ""  1 ""  "         N/A"  "     N/A" 
  3 42 2.696441 -0.670422 -0.444251 21 1 0 FFFFFF  H3  ""  1 ""  "         N/A"  "     N/A" 
  4 42 2.559539 0.836261 -0.024962 21 1 0 FFFFFF  H4  ""  1 ""  "         N/A"  "     N/A" 
  5 21 0.238098 1.952355 0.238252 70 8 0 FF2F2F  O5  ""  1 ""  "         N/A"  "     N/A" 
  6 42 -0.135936 2.628036 -0.355066 21 1 0 FFFFFF  H6  ""  1 ""  "         N/A"  "     N/A" 
  7 42 0.118551 2.270846 1.152511 21 1 0 FFFFFF  H7  ""  1 ""  "         N/A"  "     N/A" 
  8 21 -0.038754 -2.043898 -0.354793 70 8 0 FF2F2F  O8  ""  1 ""  "         N/A"  "     N/A" 
  9 42 0.080954 -2.361868 -1.269196 21 1 0 FFFFFF  H9  ""  1 ""  "         N/A"  "     N/A" 
  10 42 0.333072 -2.720822 0.238498 21 1 0 FFFFFF  H10  ""  1 ""  "         N/A"  "     N/A" 
  11 21 0.186556 -0.185851 1.960699 70 8 0 FF2F2F  O11  ""  1 ""  "         N/A"  "     N/A" 
  12 42 -0.485887 -0.618096 2.517008 21 1 0 FFFFFF  H12  ""  1 ""  "         N/A"  "     N/A" 
  13 42 1.058297 -0.389478 2.348361 21 1 0 FFFFFF  H13  ""  1 ""  "         N/A"  "     N/A" 
  14 21 -1.924374 -0.058650 -0.133715 70 8 0 FF2F2F  O14  ""  1 ""  "         N/A"  "     N/A" 
  15 42 -2.360437 -0.930226 -0.091222 21 1 0 FFFFFF  H15  ""  1 ""  "         N/A"  "     N/A" 
  16 42 -2.500071 0.575945 0.329271 21 1 0 FFFFFF  H16  ""  1 ""  "         N/A"  "     N/A" 
  17 21 0.011225 0.095617 -2.075409 70 8 0 FF2F2F  O17  ""  1 ""  "         N/A"  "     N/A" 
  18 42 -0.860482 0.298427 -2.463520 21 1 0 FFFFFF  H18  ""  1 ""  "         N/A"  "     N/A" 
  19 42 0.683621 0.527445 -2.632065 21 1 0 FFFFFF  H19  ""  1 ""  "         N/A"  "     N/A" 
  :::
 } 
 m_bond[18] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  :::
  1 1 2 1
  2 1 5 1
  3 1 8 1
  4 1 11 1
  5 1 14 1
  6 1 17 1
  7 2 3 1
  8 2 4 1
  9 5 6 1
  10 5 7 1
  11 8 10 1
  12 8 9 1
  13 11 12 1
  14 11 13 1
  15 14 16 1
  16 14 15 1
  17 17 19 1
  18 17 18 1
  :::
 } 
}

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

$SCHRODINGER/jaguar run spin_states.py -keyword=dftname=B3LYP-D3 '-keyword=basis=LACV3P*' -keyword=igeopt=0 -keyword=isymm=0 -keyword=nops_opt_switch=10 -keyword=ifreq=0 -keyword=isolv=0 -multiplicity ground -jobname wflow-spinstate-0001 wflow-spinstate-0001.mae

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 structure: wflow-spinstate-0001.mae
Output files