*Single-point energy computation at the rhf/cc-pvdz level: [RAW]

*Single-point energy computation at the rhf/cc-pvdz level: [RAW]

*Single-point energy computation at the rhf/cc-pvdz level: [RAW]

*Single-point energy computation at the mp2/cc-pvdz level for multiple molecular geometries using a single option block: [RAW]

*Completely independent jobs in the same input. [RAW]

*Different basis sets can be assigned to individual atoms in the BASIS, AUX_BASIS_SCF, AUX_BASIS_CORR, and SAD_AUX_BASIS blocks. For example: [RAW]

*Single-point energy computation at the rhf/cc-pvdz level: [RAW]

*Geometry optimization at the rhf/cc-pvdz level: [RAW]

*Starting geometry optimization by reading the Hessian. : [RAW]

*Harmonic vibrational frequency computation at the mp2/cc-pvdz level in serial mode: [RAW]

*Anharmonic vibrational frequency computation at the mp2/cc-pvdz level in parallel mode is given below. By selecting MODE SOW, a separate file is created for each gradient computation. Make sure the method you choose has an analytic gradient. [RAW]

*When each gradient computation is completed, you can proceed to the frequency computation by selecting MODE REAP: [RAW]

*Anharmonic vibrational frequency computation at the mp2/cc-pvdz level in parallel mode is given below. In this example the PSI4 software is employed instead of MacroQC When an external software is used, the options for the external software should be provided in the DG_EXTERNAL block. MacroQC generates all necessary input files for the allowed external software. By selecting MODE SOW, a separate file is created for each gradient computation. Make sure the method you choose has an analytic gradient. When each gradient computation is completed, you can proceed to the frequency computation by selecting MODE REAP. [RAW]

*Single point omp2/cc-pvdz computation: [RAW]

*Single point ccsd(t)/cc-pvdz computation: [RAW]

*Single point fno-ccsd(t)/cc-pvdz computation: [RAW]

*Ionization potentials via the extended Koopmans’ theorem (EKT) at the ccsd(t)/cc-pvdz level: [RAW]

*Frozen-natural orbitals at the ccsd(t)/cc-pvdz level: [RAW]

*Single point qdpt2/cc-pvdz computation with cms(2,1,1), which corresponds to cas(2,2) active space: [RAW]

*Single point cas-ci/cc-pvdz computation with cms(2,1,1), which corresponds to cas(2,2) active space: [RAW]

*Single point fci/cc-pvdz computation: [RAW]

*Single point eom-ccsd/cc-pvdz computation for 5 roots: [RAW]

This is an example of a single-point energy computation at the LSSMF-rhf/cc-pvdz level. In this example, level 3 is used for generating bonding fragments. [RAW]

This is an example of a single-point energy computation at the LSSMF-ccsd(t)/cc-pvdz level. In this example, level 3 is used for generating bonded fragments. For this example, bonded.inp, nonbonded.inp, and groups.inp files are written. Some important information required for the REAP mode will be written to the lssmf.chk file. Make sure the lssmf.chk file is not deleted. [RAW]

This is an example of a single-point energy computation at the LSSMF-ccsd(t)/cc-pvdz level. In this example, the PSI4 software is employed instead of MacroQCİn this example level 3 is used for generating bonded fragments. When an external software is used, the options for the external software should be provided in the FRAG_EXTERNAL block. MacroQC generates all necessary input files for the allowed external software. [RAW]

This is an example of a single-point energy computation at the LSSMF-mp2/cc-pvdz level. In this example, level 3 is selected with the nb_level 3 option. For this example, bonded.inp, dimers.inp, and monomers.inp files are written. Some important information required for the REAP mode will be written to the lssmf.chk file. Make sure the lssmf.chk file is not deleted [RAW]

This is an example of a single-point energy computation at the LSSMF-mp2/cc-pvdz level. In this example, level 3 is selected with the nb_level 1 option. CARBAMINO_CHARGE INPUT_FCHARGE option must be entered to specify the charge for each group in the input file. [RAW]