| Paketname | psi3 |
| Beschreibung | Quantum Chemical Program Suite |
| Archiv/Repository | Offizielles Debian Archiv squeeze (main) |
| Version | 3.4.0-2 |
| Sektion | science |
| Priorität | optional |
| Installierte Größe | 20212 Byte |
| Hängt ab von | libblas3gf | libblas.so.3gf | libatlas3gf-base, libc6 (>= 2.3.6-6~), libgcc1 (>= 1:4.1.1), libgfortr |
| Empfohlene Pakete | |
| Paketbetreuer | Debichem Team |
| Quelle | psicode |
| Paketgröße | 6638246 Byte |
| Prüfsumme MD5 | 249e354c5532ab1e31d99fb338c103c6 |
| Prüfsumme SHA1 | bcd214c11fe36dbe98ce72b70569e23361e124f2 |
| Prüfsumme SHA256 | 4fcc0c108693f0d8fff929c6935d447064f649ddeae5c705e7be760357422b88 |
| Link zum Herunterladen | psi3_3.4.0-2_i386.deb |
| Ausführliche 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
|