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61192.
Further features include:
* Flexible, modular and customizable input format
* Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations
* One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
* Utilization of molecular point-group symmetry to increase efficiency
Description
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(no translation yet)
Located in Package: psi3
61193.
Quantum Chemical Program Suite
Summary
(no translation yet)
Located in Package: psi4 Package: psi3
61194.
It can compute energies and gradients for the following methods:
* Restricted, unrestricted and general restricted open shell Hartree-Fock
(RHF/ROHF)
* Restricted, unrestricted and general restricted open shell
Densitry-Functional Theory, including density-fitting (DF-DFT)
* Density Cumulant Functional Theory (DCFT)
* Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
* Unrestricted Moeller-Plesset perturbation theory (MP2)
* Orbital-Optimized MP2 theory (OMP2)
* Third order Moeller-Plesset perturbation theory (MP3)
* Orbital-Optimized MP3 theory (OMP3)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with perturbative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
Description
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Located in Package: psi4
61195.
Additionally, it can compute energies for the following methods:
* Closed/open shell Moeller-Plesset perturbation theory (MP2)
* Spin-component scaled MP2 theory (SCS-MP2)
* Fourth order Moeller-Plesset perturbation theory (MP4)
* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
* Multireference configuration-interaction (MRCI)
* Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
* Closed-shell Density-fitted Coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
* Mukherjee Multireference coupled-cluster singles doubles with perturbative
triples theory (mk-MRCCSD(T))
* Second order algebraic-diagrammatic construction theory (ADC(2))
* Quadratic configuration interaction singles doubles (QCISD)
* Quadratic configuration interaction singles doubles with perturbative
triples (QCISD(T))
Description
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(no translation yet)
Located in Package: psi4
61196.
Further features include:
* Flexible, modular and customizable input format via python
* Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and
mk-MRCC methods
* Utilization of molecular point-group symmetry to increase efficiency
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations (via finite differences)
* Potential surface scans
* Counterpoise correction
* One-electron properties like dipole/quadrupole moments, transition dipole
moments, natural orbitals occupations or electrostatic potential
* Composite methods like complete basis set extrapolation or G2/G3
Description
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Located in Package: psi4
61197.
Quantum Chemical Program Suite (data files)
Summary
(no translation yet)
Located in Package: psi4-data
61198.
PSI4 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques. PSI4 is the parallelized successor of PSI3 and includes many state-of-the-art theoretical methods.
Description
(no translation yet)
Located in Package: psi4-data Package: psi4
61199.
This package contains data files and the HTML documentation.
Description
(no translation yet)
Located in Package: psi4-data
61210.
pslib is a library to create PostScript files. It offers many drawing primitives, image output and very sophisticated text rendering. It can read external Type1 fonts and embed them into the output file. It supports pdfmarks which makes it in combination with ghostscript's pdfwriter an alternative for libraries creating PDF.
Description
(no translation yet)
Located in Package: pslib1-dbg Package: pslib1
61213.
pslist is a simple utility to list the process IDs (PIDs) of a process and all its children, and its children's children, and so on. If invoked with a command name which ends in 'kill', it sends a signal to a selected group of processes. If invoked with a command name which ends in 'renice', it sets the nice level of the selected group of processes.
Description
(no translation yet)
Located in Package: pslist
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