ORCA

https://www.faccts.de/docs/orca/6.1/manual
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ORCA is an ab initio, DFT, and semiempirical SCF-MO package for computational chemistry.
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### Basic QM/QM2/MM Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/multiscalesimulations/qmmm-molecules.html

An example configuration for a QM/QM2/MM calculation, specifying the ORCAFF parameters, QM, QM2, and Active atom regions, medium system charge, and the PDB file.

```orca
!QM/HF-3c/MM Opt B3LYP def2-TZVP def2/J NumFreq
%qmmm
 ORCAFFFilename "peptideChain.ORCAFF.prms" 
 QMAtoms {16:33 68:82} end
 QM2Atoms {0:12 83:104} end
 ActiveAtoms { 0:38 65:120} end
 Charge_Medium 0
end
*pdbfile -1 1 peptideChain.pdb

```

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

### Example of Simple Keyword Lines

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/essentialelements/input.md.txt

Demonstrates the basic syntax of simple keyword lines, where each line starts with '!' followed by space-separated keywords.

```orca
! Keyword1 Keyword2
! Keyword3
```

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

### Basic QM/QM2/MM Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/multiscalesimulations/qmmm-molecules.md.txt

An example configuration for a QM/QM2/MM calculation, specifying the force field file, QM, QM2, and active atom regions, medium system charge and multiplicity, and the PDB file.

```orca
!QM/HF-3c/MM Opt B3LYP def2-TZVP def2/J NumFreq
%qmmm
 ORCAFFFilename "peptideChain.ORCAFF.prms" 
 QMAtoms {16:33 68:82} end
 QM2Atoms {0:12 83:104} end
 ActiveAtoms { 0:38 65:120} end
 Charge_Medium 0
end
*pdbfile -1 1 peptideChain.pdb
```

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

### Basic MOL-CRYSTAL-QMMM Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/multiscalesimulations/qmmm-crystal.md.txt

An example of a complete input file for a MOL-CRYSTAL-QMMM calculation, including method, basis set, optimization, frequency calculation, QM/MM settings, and the input structure file.

```orcainput
! MOL-CRYSTAL-QMMM
! PBE def2-SVP Opt NumFreq
%qmmm
 NUnitCellAtoms 13
 QMAtoms {221:233} end                   
 ActiveAtoms {221:233} end  
end
*xyzfile 0 1 Ala_SC.xyz
```

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

### Install OPI from GitHub

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/workflowsautomatization/orcapythoninterface.html

Install OPI by cloning the GitHub repository, setting up a virtual environment, and installing the package locally. This method is useful for development or when using the latest unreleased features.

```bash
git clone https://github.com/faccts/opi.git
cd opi
python3 -m venv .venv
source .venv/bin/activate
python3 -m pip install .

```

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

### Basic MOL-CRYSTAL-QMMM Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/multiscalesimulations/qmmm-crystal.html

Example configuration for a MOL-CRYSTAL-QMMM calculation, specifying the method, basis set, optimization, frequency calculation, QM atoms, and active atoms.

```orca
! MOL-CRYSTAL-QMMM
! PBE def2-SVP Opt NumFreq
%qmmm
 NUnitCellAtoms 13
 QMAtoms {221:233} end                   
 ActiveAtoms {221:233} end  
end
*xyzfile 0 1 Ala_SC.xyz

```

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

### Example ORCA Input for Citations

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/preface/howtocite.md.txt

A sample ORCA input file demonstrating a basic calculation setup. The output of such a run will include recommended citations.

```text
! PBE CPCM(Water)

*XYZFILE 0 1 structure.xyz

```

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

### Install OPI from GitHub

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/workflowsautomatization/orcapythoninterface.md.txt

Install the ORCA Python Interface (OPI) by cloning the GitHub repository and installing it within a virtual environment. This method is useful for developers or those who need the latest unreleased features.

```bash
git clone https://github.com/faccts/opi.git
cd opi
python3 -m venv .venv
source .venv/bin/activate
python3 -m pip install .
```

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

### sTD-DFT Calculation Setup with Custom Parameters

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/tddft.html

Invokes a sTD-DFT calculation using the ωB97X functional with user-specified parameters for exchange and correlation integrals. This example demonstrates fine-tuning of the calculation beyond default settings.

```input
! wb97x def2-SVP tightscf smallprint printgap nopop 

%tddft
 Mode sTDDFT
 Ethresh 10.0
 axstda  0.56
 beta1  8.00
 beta2  0.00
 alpha1 4.58
 alpha2 0.00
end

*xyz 0 1 
  N     -1.726176    0.687742   -0.007335
  N      1.213763    0.735949   -0.027163
  N     -1.545188   -2.243058   -0.016803
  N      1.395005   -2.195166   -0.036972
  C      2.736733   -1.895646   -0.045209
  C      3.277248   -0.608637   -0.045175
  C      2.575908    0.605756   -0.036945
  C      0.977551    2.083559   -0.021690
  C     -0.288108    2.687287   -0.011220
  C     -1.529488    2.048274   -0.004419
  C     -3.067756    0.388045    0.001354
  H     -0.976948   -0.007843   -0.015911
  C     -3.608477   -0.899096    0.001258
  C     -2.907149   -2.113434   -0.007085
  C     -1.308388   -3.590806   -0.022331
  C     -0.042695   -4.194596   -0.032673
  C      1.198590   -3.555847   -0.039419
  H      0.645751   -1.499625   -0.028098
  C     -3.768181    1.641701    0.010433
  C     -2.832985    2.651061    0.006924
  C      2.228928    2.835679   -0.028158
  C      3.228183    1.912006   -0.037679
  C      3.437220   -3.149227   -0.053963
  C      2.502048   -4.158627   -0.050442
  C     -3.558669   -3.420017   -0.006390
  C     -2.559381   -4.343652   -0.015901
  H     -4.633051   -3.589818    0.000518
  H     -2.644718   -5.427990   -0.018393
  H     -0.016400   -5.285446   -0.035842
  H      2.681678   -5.229875   -0.055110
  H      4.519010   -3.247119   -0.061999
  H      4.366739   -0.548807   -0.052422
  H      2.314239    3.920088   -0.025633
  H      4.302487    2.081864   -0.044563
  H     -0.315062    3.778120   -0.007889
  H     -3.013895    3.722099    0.011827
  H     -4.849852    1.740964    0.018679
  H     -4.697992   -0.958441    0.008649
end

```

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

### Compound GOAT Input Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/workflowsautomatization/compounddetails.md.txt

This is an example of a Compound input file demonstrating GOAT object usage.

```orca
"""
# This is a comment

# Example of a GOAT object declaration
GOAT myGoat

# Example of parsing an ensemble file
myGoat.ParseEnsembleFile(filename="path/to/your/ensemble.dat")

# Example of getting the number of geometries
numGeom = myGoat.Get_Num_Of_Geometries()
print("Number of geometries: ", numGeom)

# Example of getting the energy of a specific geometry (e.g., the first one)
energy = myGoat.Get_Energy(geomID=1)
print("Energy of geometry 1: ", energy)

# Example of setting the basename for output files
myGoat.Set_Basename(myFilename="my_output_basename")

# Example of writing coordinates to an XYZ file
myGoat.WriteXYZFile()

# Example of printing the GOAT object's content
myGoat.Print()
"""
```

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

### Run ORCA Installer on Linux/MacOS

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/quickstartguide/installation.md.txt

Execute the ORCA installer script after making it executable. This command initiates the installation process.

```bash
./orca_6_1_0_linux_x86-64_shared_openmpi416.run
```

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

### Set Install Path with ORCA Installer

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/quickstartguide/installation.md.txt

Example of using the '-p' option with the ORCA installer to specify a custom installation directory. Note the double dash '--' before the options.

```bash
./orca_6_1_0_linux_x86-64_shared_openmpi416.run -- -p /my/home/orca/dir
```

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

### Hello World Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/workflowsautomatization/compound_examples.md.txt

Demonstrates using Compound as a driver for simple tasks like printing a message, rather than running a full ORCA calculation.

```orca
!   %output
    Print[P_Energy] 1 FileEnd
%end

* xyz 0 1
 C 0.0 0.0 0.0
* 

```

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

### ORCA Broken-Symmetry Calculation Example (C05S13_233.inp)

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/spectroscopyproperties/magnx.md.txt

This is an example input file for a broken-symmetry calculation in ORCA, demonstrating the setup for calculating singlet-triplet splitting in a stretched Li2 molecule.

```orca
!
```

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

### CIM-DLPNO-CCSD(T) Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/modelchemistries/mdci.md.txt

Example of how to set up a CIM-DLPNO-CCSD(T) calculation in ORCA. Specifies the DLPNO-CCSD(T) method and basis sets.

```orcainput
#
# CIM-DLPNO-CCSD calculation
#
! DLPNO-CCSD(T) cc-pVDZ  cc-pVDZ/C CIM
* xyzfile 0 1 CIM.xyz

```

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

### Demonstrate GoTo Command

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/workflowsautomatization/compound_examples.md.txt

This example demonstrates the usage of the GoTo command within Compound workflows. The GoTo command allows for conditional or unconditional jumps to specific sections of the input file, enabling more complex workflow logic.

```orca
%compound
  goto_Example.inp
end%

%section
  goto_Example.inp
end%

```

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

### Full ORCA LFT Input Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/utilitiesvisualization/utilities.md.txt

A comprehensive example of an ORCA input file demonstrating the setup of a parameterized LFT model for a nickel complex. It includes defining basis sets, Slater-Condon parameters, and SOC constants.

```orca
%lft


  #-----Parameters------
  NEl= 14
  LFTCase 2p3d
  Mult= 3, 1
  NRoots= 25, 30
  #--------------------


  #---Slater-Condon Parameters---
  #---All Values in eV---
  PARAMETERS
    F0pp =  85.88
    F2pp =  54.77
    F0dd =  23.31
    F2dd =  13.89
    F4dd =  9.14
    F0pd =  33.03
    F2pd =  7.76
    G1pd =  6.42
    G3pd =  2.11
    DOh = 1.2
    D1 = {-0.4*DOh}
    D2 = {0.6*DOh}
  end
  #--------------------


  #---Diagonal LFT-Matrix Elelemnts---
  #---All Values in eV---
  FUNCTIONS
    0   0 " 0.00"
    1   1 " 0.00"
    2   2 " 0.00"
    3   3 "1138.35 + D2" # => dz2
    4   4 "1138.35 + D1" # => dxz
    5   5 "1138.35 + D1" # => dyz
    6   6 "1138.35 + D2" # => dx2-y2
    7   7 "1138.35 + D1" # => dxy
  end
  #--------------------

  #---SOC-CONSTANTS---
  #---All Values in eV---
  PARAMETERS
    ZETA_P = 11.341
    ZETA_D = 0.085
  end
  #--------------------

  #---SPECTRA/PROPERTIES---
  DoABS true
  Rel
    DoSOC true
  End
  #---------
End

*xyz 2 3
Ni 0.00 0.00 0.00
*

```

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

### Example ORCA Property Block

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/utilitiesvisualization/property_file.md.txt

Demonstrates a typical property block starting with '$' and ending with '$End', containing various components.

```text
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 2
   &gradNorm [&Type "Double"]       7.6940943132805237e-02
   &grad [&Type "ArrayOfDoubles", &Dim (6,1)]
                                                         0

0                                      6.7009699964043727e-10
1                                     -1.3755030800675890e-10
2                                      5.4405462640094826e-02
3                                     -6.7009699282161039e-10
4                                      1.3755031156980307e-10
5                                     -5.4405462640095381e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
```

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

### Automated QM/MM Setup with Fragments

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/multiscalesimulations/qmmm-general.html

Utilize automated fragment-based QM/MM setup. Specify core atoms and fragmentation procedures to let ORCA determine the QM and active regions. The `QMMMSetup` keyword performs the setup and stops, allowing verification.

```input
! QM/XTB
! QMMMSetup # just do the preparation and stop
%qmmm
 QMCoreAtoms {2032} end
 ActiveCoreAtoms {2032} end
 frag
   FragProc NABackbone, NASideChains, FunctionalGroups, Extend, Connectivity
 end
end

*xyz 0 1


```

```input
! QMMMSetup # just do the preparation and stop
! QMMM
%qmmm
  ORCAFFFilename "reactant.ORCAFF.prms"
  QMCoreAtoms {183 2745} end
  ActiveCoreAtoms {183 2745} end
  frag
    FragProc SEQBACKBONE, AASCFINEGRAINED, FUNCTIONALGROUPS, EXTEND, Connectivity
    UseTopology true
    TopolFile "reactant.ORCAFF.prms"
  end
end
*pdbfile 0 1 reactant.pdb

```

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

### ORCA Comment Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/essentialelements/input.md.txt

Shows how to include comments in the ORCA input file, which start with a '#' character and extend to the end of the line.

```orca
# This is a comment. Continues until the end of the line

```

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

### GAMESS-US Basis Set File Format Example

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/essentialelements/basisset.html

This is an example of a basis set file format compatible with ORCA, similar to the GAMESS-US format. Lines starting with '!' are comments. Element symbols are recognized, and shells are defined by type and number of functions.

```gamess
!                         lines in the beginning with '!' or '#' are comments
! BASIS="3-21GSP"
!Elements                             References                                
!--------                             ----------                                
! H - Ne: A.V. Mitin, G. Hirsch, R. J. Buenker, Chem. Phys. Lett. 259, 151 (1996)
! Na - Ar: A.V. Mitin, G. Hirsch, R. J. Buenker, J. Comp. Chem. 18, 1200 (1997). 
!
$DATA        ! Optional
HYDROGEN     ! (3s) -> [2s]      Element symbols are also recognized
 S   2
  1           4.50036231         0.15631167
  2           0.68128924         0.90466909
 S   1
  1           0.15137639         1.00000000
CARBON       ! (6s,3p) -> [3s,2p]                                
 S   3
  1         499.24042249         0.03330322
  2          75.25419194         0.23617745
  3          16.86538669         0.81336259
 L   2       ! L shells are a s and a p shell with identical exponents
  1           0.89739483         0.24008573         0.46214684
  2           0.21746772         0.81603757         0.66529098
 L   1
  1           4.52660451         1.00000000         1.00000000
$END         ! Optional


```

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

### Multi-XYZ Guest File Content Example

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/structurereactivity/docker.html

Example content of a multi-XYZ file used for docking, containing multiple molecular structures with their respective atom coordinates.

```xyz
3
0 1
O  -2.13487    2.63905   -0.01809
H  -1.16698    2.61938    0.02397
H  -2.41372    2.24598    0.82256
12
0 1
N    -0.2707028    0.7632994    1.0276159
H    -0.5957915    1.3097757    1.8163465
C    -0.3386212    1.3810817   -0.2276640
O    -0.7270425    2.5346295   -0.3329857
N     0.3638189   -1.2896563    0.1949192
H     0.0796815    0.9143946   -2.3190044
C     0.3781329   -0.7736192   -1.0714063
H     0.6499130   -1.4675080   -1.8526542
C     0.0669084    0.5154897   -1.3194961
H     0.4818502   -2.2779688    0.3498201
C    -0.0016589   -0.5616540    1.3117092
O    -0.0864879   -1.0482643    2.4227999


```

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

### CIM-RI-MP2 Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/modelchemistries/mdci.md.txt

Example of how to set up a CIM-RI-MP2 calculation in ORCA. Specifies the RI-MP2 method, basis sets, and custom CIM threshold.

```orcainput
#
# CIM-RI-MP2 calculation
#
! RI-MP2 cc-pVDZ cc-pVDZ/C CIM
%CIM
  CIMTHRESH 0.0005  # Default value is 0.001
end

* xyzfile 0 1 CIM.xyz

```

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

### Open Shell LED Example Input File

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/led.html

An example of an input file for an open shell DLPNO-CCSD(T) calculation using the LED scheme. This includes geometry definition and calculation keywords.

```input
! dlpno-ccsd(t) cc-pvdz cc-pvdz/c cc-pvtz/jk rijk verytightscf TightPNO LED

*xyz 0 3
C(1)      0.32786304018834      0.25137292674595      0.32985672433579
H(1)      0.78308855251826     -0.37244139824620     -0.42204823336026
H(1)     -0.19639272865450      1.19309490346756      0.33713773666060
O(2)     -1.47005964014997     -1.60804001777555      1.84974416203666
H(2)     -0.89305417808014     -1.00736849071095      1.35216686141176
H(2)     -1.02515061661047     -1.73931270222718      2.69260529998224
*

```

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

### Multi-Layer IP-EOM-DLPNO-CCSD Input Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/modelchemistries/mdci.md.txt

Example input file for a multi-layer IP-EOM-DLPNO-CCSD calculation. This setup is suitable for including environmental effects in IP calculations, treating the main fragment (e.g., thymine) at a high level and the environment (e.g., water) at an intermediate or lower level.

```orcainput
! IP-EOM-DLPNO-CCSD TightSCF NORMALPNO def2-SVP def2-SVP/C def2/J RIJCOSX

%mdci
nroots 4
DTOl 1e-7
NORMALPNOFragInter { 1 1}
LOOSEPNOFragInter { 1 1}
HFFRAGMENTINTERACTION { 2 2}
end

*xyz 0 1
C(1)       2.782064    -1.456235     0.000000
C(1)       1.478695    -0.729491     0.000000
C(1)       0.274461    -1.343436     0.000000
N(1)      -0.914790    -0.659079     0.000000
C(1)      -0.988897     0.709718     0.000000
N(1)       0.241239     1.324758     0.000000
H(1)       0.224165     2.335424     0.000000
C(1)       1.507368     0.726274     0.000000
O(1)       2.518005     1.411594     0.000000
O(1)      -2.043648     1.337449     0.000000
H(1)      -1.808257    -1.143873     0.000000
H(1)       0.182931    -2.420317     0.000000
H(1)       2.626386    -2.532891     0.000000
H(1)       3.370859    -1.183830    -0.874506
H(1)       3.370859    -1.183830     0.874506
O(2)      -3.661424    -0.883408     0.000000
H(2)      -3.462053     0.068032     0.000000
H(2)      -4.615649    -0.964529     0.000000
*

```

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

### Basic LED Calculation Setup

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/led.html

To obtain the energy decomposition, define fragments and include the `!LED` keyword in the input line along with the desired calculation method and basis sets.

```input
dlpno-ccsd(t) cc-pvdz cc-pvdz/c cc-pvtz/jk LED

```

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

### Example Command with Modifiers and Arguments

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/moleculardynamics/moldyn.md.txt

A concrete example showing the 'Dump' command with its arguments and modifiers 'Stride' and 'Filename'.

```orca
%md
  Dump Position Stride 1 Filename "trajectory.xyz"
end
```

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

### Component Syntax Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/utilitiesvisualization/property_file.md.txt

Illustrates the syntax for a property component, including its name, type, and value.

```text
   &gradNorm [&Type "Double"]       7.6940943132805237e-02
```

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

### For Loop Example

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/workflowsautomatization/compounddetails.md.txt

Demonstrates a For loop for repetitive tasks. The loop variable, start, and end values must be integers. The loop includes the end value.

```orca
For i From 1 To 10 Do
  Print(i);
EndFor;
```

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

### Example XYZ file specification

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/essentialelements/coordinates.md.txt

An example of how to specify an XYZ file with charge, multiplicity, and a specific filename.

```orca
* xyzfile 1 2 mycoords.xyz
```

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

### Define Input Block

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/essentialelements/input.html

Input blocks are defined by a starting '%' followed by the block name and terminated by 'end'. This example shows a basic method block.

```plaintext
%method  
  method HF
END

```

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

### Basic Input Block Structure

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/essentialelements/input.md.txt

Input blocks in ORCA start with '%', followed by the block name, and end with 'END'. This example shows a simple method block.

```orca
%method  
  method HF
END
```

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

### GoTo Example for ON/OFF Switch

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/workflowsautomatization/compound_examples.html

This Compound script uses the GoTo command to efficiently toggle a switch variable between 'ON' and 'OFF' states within a loop. It prints the current state before switching.

```Compound
# Compound Example on GoTo usage
# Efficient ON/OFF switch

%Compound
  Variable switch="OFF";
  Variable turnOff, turnOn, loopEnd;
  Variable maxIter = 10;
  for i from 0 to maxIter do
    if (switch="ON") then
      GoTo turnOff;
    else
      GoTo turnOn;
    endIf
    turnOff:
      print("Switch: %s\n", switch);
      switch="OFF";
      GoTo loopEnd;
    turnON:
      print("Switch: %s\n", switch);
      switch="ON";
      GoTo loopEnd;
    loopEnd:
  EndFor
End

```

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

### Method File Example with CPCM Solvation

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/spectroscopyproperties/nocv.md.txt

Example of a method file content specifying a calculation method and CPCM solvation parameters.

```orca
BP86 TZVP

%CPCM            #CPCM block
  epsilon 80          #Dielectric constant
  refrac  1.0         #Refractive index
END

```

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

### Get Bond Distance Between Two Atoms

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/workflowsautomatization/compounddetails.html

Calculates the distance between two specified atoms in a geometry object, returning the result in Bohrs. Atom indices start from 0.

```Python
# ------------------------------------
# This is to test Geometry function
#    GetBondDistance
# ------------------------------------
%Compound
  Variable dist;
  Geometry myGeom;
  New_Step
    !BP86
    *xyz 0 1
      H 0.0 0.0 0.0
      H 0.0 0.0 0.8
    * 
  Step_End
  myGeom.Read();  #Reads teh geometry of the previous step
  print( " -------------------------------------------------------
");
  print( "  Compound Geometry functions test (GetBondDistance) 
");
  print( "  It should print 1.5118
");
  print( " -------------------------------------------------------
");
  print( " The distance between atom %d and atom %d  is: %.4lf Bohr\n", 
           0, 1, myGeom.GetBondDistance(0,1));

End

```

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

### JSON Formats Configuration Example

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/utilitiesvisualization/orca_2json.html

Example configuration for specifying multiple JSON output formats, including ASCII JSON, binary JSON, UBJSON, and MessagePack.

```json
{
  "JSONFormats":["json","bson","ubjson","msgpck"]
}
```

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

### Internal Coordinates (int) Z-matrix Example

Source: https://www.faccts.de/docs/orca/6.1/manual/contents/essentialelements/coordinates.html

Specifies internal coordinates using a Z-matrix format, defining bond lengths, angles, and dihedrals. Atom numbering starts from 1.

```text
* int Charge Multiplicity
Atom1  0  0  0    0.0   0.0   0.0
Atom2  1  0  0    R1    0.0   0.0
Atom3  1  2  0    R2    A1    0.0
Atom4  1  2  3    R3    A2    D1
. . .
AtomN  NA NB NC   RN    AN    DN
*

```

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

### Orca Input for Local Spin Analysis

Source: https://www.faccts.de/docs/orca/6.1/manual/_sources/contents/spectroscopyproperties/population.md.txt

This is an example Orca input file demonstrating the setup for local spin analysis. It includes basis set, SCF method, and fragmentation specifications.

```orcainput
! HF def2-SVP UHF TightSCF PModel 

%scf brokensym 3,3 end 

* xyz 0 1
N(1) 0 0 0
N(2) 0 0 1094
*
```
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