- Advertised Version: 1.5
- Continuous Version: 1.5
- Release Date: 27 November 2021
- Documentation: https://psicode.org/psi4manual/1.5.0/
- Availability: Public, GitHub source, CMake build, Conda binary installers
- Span: 60 PRs, roughly 2247-2366
- Binary installers: see link above
- Python Anaconda:
conda install psi4 -c psi4.
- Windows conda packages available (#1560)
- Dropped dependencies: none
- Added dependencies: none
- Domain-based local pair natural orbital MP2 implemented! Accessible through
- DFTD4 has been interfaced, so functional calls like
energy("b3lyp-d4")run through QCEngine if the upstream software is available (#2142). Note that it’s not the dftd4 executable that’s needed but the dftd4 Python module. For linux, this is distributed via
conda install dftd4 -c psi4. It is also available as
conda install dftd4-python -c conda-forge, but that’s trickier to get it and Psi4 dependencies installed together happily.
- QCSchema runs now return the input and other selected text files in the
AtomicResult.native_filesfield, controllable by
- Direct SCF jobs can now use density screening and incremental Fock build (#2155).
- DIIS routines have been vectorized in preparation for their refactoring to Python (#2355).
Details of Interest
- Linear response enabled for UHF references (#2266).
- Fix SCF memory leak and
Vector::dgemverror. Not an correctness issue (#2347).
- MBIS charges and volume ratios separated as OEProp tasks (#2273).
- Save gradient and Hessian results from finite difference more thoroughly in QCVars (#2293).
- Add DFTensor class for better recording and manipulating density cummulant theory (DCT) (#2250).
- Fix some memory leaks or memory mangement: DFT integration coordinates (#2352),
qcdb.BasisSet(#2349), libmints (#2346), cubeprop (#2345).
- Prepare DIIS for moving to Python (#2298, #2327, #2350, #2325).
- The performance improvement for exchange in range-separated functionals added in #1911 in v1.4 has been found to have correctness issues discussed in #2279. An internal library call was fixed in v1.4.1 with #2283, but some runtime conditions and BLAS calls still lead to errors, so the controlling wcombine option is disabled while under investigation in #2362.
- Fix mapping for DFT functional names for BrianQC jobs (#2357).
- Allow UHF gradients to be run on systems without beta electrons (#2344).
- Fix external potential + FISAPT results when moledule specified with units Bohr (#2331).
- Fix MCSCF final energy mismatch (#2259)
- Fix SCF initialization so that linear dependencies get fed properly to FNOCC (#2302).
- Make Windows conda build more broadly runnable by altering ENABLE_XHOST option (#2292).
- Fix fractional occupation with symmetry (#2280, #2290).
- Fix print spacing in FCIDUMP files for 1e and 0e (#2277).
- Fix a bug where MOM could clear all electrons (#2270).
- Fix handling of frozen core orbitals in SAPT between monomer and dimer parts. Common case is when one monomer is an alkali cation (#2271).
Contributors to v1.5
@andyj10224, @maxscheurer, @kis-gergely-dzsi, @alenaizan, @Icyyork, @konpat, @zachglick, @susilehtola, @brianz98, @jeffschriber, @hokru, @loriab, @JonathonMisiewicz, @fevangelista, @andysim