Pakiet: psi3 (3.4.0-6ubuntu1)
Odnośniki dla psi3
Zasoby systemu Trisquel:
- Install using apturl
- Entry at directory.fsf.org
- Raporty o błędach
- Changelog
- Informacje nt. praw autorskich
Pobieranie pakietu źródłowego psicode:
Opiekun:
Original Maintainers:
- Debichem Team (Archiwum e-mail)
- Michael Banck
Zasoby zewnętrzne:
- Strona internetowa [www.psicode.org]
Podobne pakiety:
Quantum Chemical Program Suite
PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF) (including analytical hessians for RHF) * Closed shell Moeller-Plesset pertubation theory (MP2) * Complete active space SCF (CASSCF) * Coupled-cluster singles doubles (CCSD) * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) (only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
* Unrestricted open shell Hartree-Fock (UHF) * Closed/open shell Moeller-Plesset pertubation theory (MP2) * Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component scaled MP2 theory (SCS-MP2) * Multireference configuration-interaction (MRCI) * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3) * Multireference coupled-cluster singles doubles (MRCCSD) * Closed shell and general restricted open shell equation-of-motion coupled- cluster singles doubles (EOM-CCSD)
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
Inne pakiety związane z psi3
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- lub libblas.so.3
- pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
również pakiet wirtualny udostępniany przez libc6-udeb
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- dep: libgcc-s1 (>= 3.0) [nie armhf]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- lub liblapack.so.3
- pakiet wirtualny udostępniany przez libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
Pobieranie psi3
Architektura | Rozmiar pakietu | Rozmiar po instalacji | Pliki |
---|---|---|---|
amd64 | 6 087,0 KiB | 29266 KiB | [lista plików] |
arm64 | 5 339,8 KiB | 22454 KiB | [lista plików] |
armhf | 6 206,8 KiB | 18389 KiB | [lista plików] |
ppc64el | 5 716,2 KiB | 28940 KiB | [lista plików] |