Creating a QChem Input File - Revision history

Jst55: /* Building Configuration and QChemMetadata Manually */

2026-03-30T21:08:00Z

Building Configuration and QChemMetadata Manually

← Older revision		Revision as of 21:08, 30 March 2026
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	* FilePath (The filepath to save the input file to.)		* FilePath (The filepath to save the input file to.)

	==Building Configuration and QChemMetadata Manually==		==Example: Building Configuration and QChemMetadata Manually==
	<pre>		<pre>
	from qcmagic.core.cspace.configurationspace import Configuration		from qcmagic.core.cspace.configurationspace import Configuration

2026-03-30T21:07:47Z

Example: Generating QChem Input Files for Different H-H Bond Lengths

← Older revision		Revision as of 21:07, 30 March 2026
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	* FilePath (The filepath to save the input file to.)		* FilePath (The filepath to save the input file to.)

			==Building Configuration and QChemMetadata Manually==
	==Example: Generating QChem Input Files for Different H-H Bond Lengths==
	<pre>		<pre>
	from qcmagic.core.cspace.configurationspace import Configuration		from qcmagic.core.cspace.configurationspace import Configuration

2026-03-30T21:06:16Z

← Older revision		Revision as of 21:06, 30 March 2026
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			__TOC__

			==Summary==
	RevQCMagic has an in-built QChem input file writer. The writer uses three things to generate an input file:		RevQCMagic has an in-built QChem input file writer. The writer uses three things to generate an input file:
	* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)		* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)

2026-03-30T20:19:30Z

← Older revision		Revision as of 20:19, 30 March 2026
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	RevQCMagic has an in-built QChem input file writer. The writer uses ~~four~~ things to generate an input file:		RevQCMagic has an in-built QChem input file writer. The writer uses three things to generate an input file:
	* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)		* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)
	* MetaData (For a QChem input file this is ~~the~~ ~~total~~ ~~charge~~ ~~and~~ the ~~spin~~.)		* MetaData (For a QChem input file this is a QChemMetadata object which contains all of the calculation parameters.)
	* Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)
	* FilePath (The filepath to save the input file to.)		* FilePath (The filepath to save the input file to.)

2026-03-30T20:13:46Z

@@ Line 22: / Line 22: @@
 def generate_H2_STO3G_Qchem_input_files():
             'job_type':         'sp',
             'basis':            'STO-3G',
@@ Line 42: / Line 34: @@
             'max_scf_cycles':   '500',
             'mem_total':        '5976800'
+    }
         coordsystem = AtomFragment(parent=None)
         H2 = AtomFragment(coordsystem)
         H2.add(Atom('H', H2, Vector3D([0.00, 0.00, -radius_bohr/2])))
         H2.add(Atom('H', H2, Vector3D([0.00, 0.00, +radius_bohr/2])))
         config.add_subconfiguration(Geometry([(None, None)], H2))
         writer = QChemInputWriter(config)
         filepath = f'H2_STO-3G_radius_{radius:.1f}A.inp'

2026-03-30T18:34:28Z

@@ Line 4: / Line 4: @@
 * Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)
 * FilePath (The filepath to save the input file to.)
 ==[[RevQCMagic|Return to RevQCMagic]]==

2026-03-30T18:13:37Z

← Older revision		Revision as of 18:13, 30 March 2026
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	RevQCMagic has an in-built QChem input file writer.		RevQCMagic has an in-built QChem input file writer. The writer uses four things to generate an input file:

	The writer uses four things to generate an input file:
	* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)		* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)
	* MetaData (For a QChem input file this is the total charge and the spin.)		* MetaData (For a QChem input file this is the total charge and the spin.)

2026-03-30T18:08:58Z

← Older revision		Revision as of 18:08, 30 March 2026
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	* Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)		* Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)
	* FilePath (The filepath to save the input file to.)		* FilePath (The filepath to save the input file to.)

			==[[RevQCMagic\|Return to RevQCMagic]]==

2026-03-30T17:10:55Z

Creating a QChem Input File

← Older revision		Revision as of 17:10, 30 March 2026
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			RevQCMagic has an in-built QChem input file writer.
	==Creating a QChem Input File==

			The writer uses four things to generate an input file:
			* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)
			* MetaData (For a QChem input file this is the total charge and the spin.)
			* Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)
			* FilePath (The filepath to save the input file to.)

2026-03-30T17:03:52Z

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==Creating a QChem Input File==