-
requirements
- 64-bit
- OS X 10.9 or higher
-
1.
get installer.
Installer comes with indicated Python version, so choose the version you want, regardless of any you have.
-
Py 2.7
3.5
3.6
-
requirements
- 64-bit
- glibc 2.7 or higher
-
1.
get installer.
Installer comes with indicated Python version, so choose the version you want, regardless of any you have.
-
2.7
Py 3.5
3.6
-
requirements
- 64-bit
- Bash on Ubuntu on Windows
-
1.
get installer.
Installer comes with Python, so choose Python version you want, regardless of any Python version you have. Note that Windows uses the Linux installer.
-
2.7
3.5
Py 3.6
-
2.
run installer in terminal, including the bash.
-
bash Psi4conda-latest-py[27|35|36]-[MacOSX|Linux|Windows]-x86_64.sh
bash Psi4conda-latest-py[27|35|36]-[MacOSX|Linux|Windows]-x86_64.sh
-
3.
test report problems.
-
psi4 --test
-
provides
-
Psi4, open-source quantum chemistry
-
CheMPS2, S. Wouters' spin-adapted implementation of DMRG
-
DFTD3, S. Grimme's dispersion correction for DFT, HF, and semi-empirical
-
dkh, Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction
-
libefp, I. Kaliman's effective fragment potential (EFP) library
-
erd, N. Flocke and V. Lotrich's Gaussian molecular integrals for AcesIII
-
gCP, S. Grimme's geometrical counterpoise correction for DFT and HF
-
gdma, A. Stone's Gaussian distributed multipole analysis (GDMA)
-
Libint, E. Valeev and J. Fermann's two-body Gaussian molecular integrals
-
PCMSolver, R. Di Remigio's API for the polarizable continuum model
-
simint, B. Pritchard's vectorized Obara-Saika electron repulsion integrals
-
v2rdm_casscf, E. DePrince's variational 2-RDM-driven CASSCF plugin to Psi4
-
next steps
-
release notes
-
configuration
-
tutorials
-
video tutorials
-
forum
-
monitoring
-
-
|
Release Notes
The 1.1 release (5/18/17)
"inverts" the code so that it is now a Python module
with a C++ core. It can be loaded into a Python script by import
psi4 and called from Python with our new Python API (PsiAPI)
- Change license from GPL to LGPL
- Interface to new integrals code simint
- Interface to Ambit tensor library
- Adds exact two-component (X2C) method for scalar relativistic
effects
- Interface to DKH program for Douglas-Kroll-Hess treatment of
scalar relativistic effects
- Extend PCM implicit solvation capabilities to CCSD
(PTE approximation)
- Add functional-group and intramolecular symmetry-adapted
perturbation theory (F-SAPT, I-SAPT;
dois:
10.1021/ct500724p,
10.1063/1.4927575)
- Add Unrestricted Hartree-Fock based SAPT
(doi: 10.1063/1.4963385)
- Add RHF CC2 gradients
- Add ability to specify dipole field
- Improvements to MRCC interface
- Save normal modes in Molden format
- Add Grimme's HF-3C adn PBEh-3C semi-empirical models
- Add DF-MCSCF
- New CMake superbuild system for improved interfacing with other
software components
- Adds analytic RHF-CCSD(T) gradients (no frozen core)
- Switch from boost Python to pybind11 C++/Python bindings
- Optimizer improvements
Previous Release Notes