1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
The PSI3 suite of quantum chemical programs is designed for efficient,
high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field, and
multi-reference configuration interaction models. Molecular point-group
symmetry is utilized throughout to maximize efficiency.
* Arbitrarily high angular momentum levels in integrals
and derivative integrals. (Up to k-type functions have been tested.)
* Coupled cluster methods including CCSD and CCSD(T) with
RHF, ROHF, UHF, and Brueckner orbitals.
* Determinant-based CI including CASSCF, RAS-CI, and Full CI.
* Multithreaded integral-direct SCF, MP2, and MP2-R12.
* Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD.
* Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals.
* Coupled cluster linear response methods for static and
dynamic polarizabilities and optical rotation.
* Diagonal Born-Oppenheimer correction (DBOC) for
RHF, ROHF, UHF, and CI wave functions.
WWW: http://www.psicode.org/
|
