Last edited by
Hang Hu
Sections under "Input sections"
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Overview: Provides an overview of the input file structure and sections
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QM: Specification of the Hamiltonian, wavefunction, and type of calculation
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Molecule: Specification of molecular information such as atoms, charge, and multiplicity
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Basis: Specification of the basis used for the calculation
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Ints: Options to control integral computation
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DFTInts: Options to control DFT grid evaluation
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SCF: Options to control SCF procedure
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RT: Options to control real time electron dynamics procedure
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Response: Options to control response theory procedures
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Misc: Options to specify computational model (parallelism, memory)
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CC: Options to control Coupled-cluster calculations
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MCSCF: Options to control Multi-Configurational Self-Consistent Field calculations