17
17
Depends: ${shlibs:Depends}, ${misc:Depends}
18
18
Description: Quantum Chemical Program Suite
19
PSI3 is an ab-inito quantum chemistry program. It is especially designed to
20
compute properties of small to medium molecules using high-level ab initio
19
PSI3 is an ab-initio quantum chemistry program. It is especially designed to
20
accurately compute properties of small to medium molecules using highly
21
correlated techniques.
23
23
It can compute energies and gradients for the following methods:
24
24
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
25
25
* Complete active space SCF (CASSCF)
26
26
* Coupled-cluster singles doubles (CCSD)
27
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
28
(only for unrestricted (UHF) reference wavefunctions)
28
30
Additionally, it can compute energies for the following methods:
29
31
* Unrestricted open shell Hartree-Fock (UHF)
30
32
* Closed/open shell Moeller-Plesset pertubation theory (MP2)
31
33
* Closed shell linear R12 Moeller-Plesset pertubation theory (MP2-R12)
32
* Configuration-interaction (CI)
33
34
* Multireference configuration-interaction (MRCI)
34
35
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
35
* Closed shell and general restricted open shell equation-of-motion CCSD
36
* Second-order approximate coupled-cluster singles doubles (CC2)
37
* Closed shell and general restricted open shell equation-of-motion coupled-
38
cluster singles doubles (EOM-CCSD)
37
It also includes an internal coordinate geometry optimizer.
40
Further features include:
41
* Flexible, modular and customizable input format
42
* Excited state calculations with the CC2, EOM-CCSD, CASSCF and MRCI methods
43
* Internal coordinate geometry optimizer
44
* Harmonic frequencies calculations
45
* One-electron properties like dipole/quadrupole moments, natural orbitals,
46
electrostatic potential, hyperfine coupling constants or spin density
47
* Utilization of molecular point-group symmetry to increase efficiency