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| Distribution |
Debian testing |
| Abteilung |
science |
| Quelle |
psicode |
| Version |
3.4.0-2 |
| Maintainer |
Debichem Team <debichem-devel@lists.alioth.debian.org>
|
| Beschreibung |
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)
* 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 linear R12 Moeller-Plesset pertubation theory (MP2-R12)
* Multireference configuration-interaction (MRCI)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
* Second-order approximate coupled-cluster singles doubles (CC2)
* 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, EOM-CCSD, CASSCF and MRCI 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
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| Abhängig von | libc6 (>= 2.3.2), libgcc1 (>= 1:4.1.1), libgfortran3 (>= 4.3), libstdc++6 (>= 4.2.1), libatlas3gf-base | libblas.so.3gf | libblas3gf, libatlas3gf-base | liblapack.so.3gf | liblapack3gf |
| Offizielle Seiten |
Paket
Entwicklerinformationen
Bugs (Binärpaket)
Bugs (Quellpaket) |
| Download |
amd64 |
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