TABLE II.
Chemistry software that can use PSI4 (downstream interaction).
| Softwarea | Group | V.b | License | Language | Comm.c | Cited | PSI4 provides | |
|---|---|---|---|---|---|---|---|---|
| Downstream optional C-link, plugins | ||||||||
| V2RDM_CASSCF | DePrince | v1.0 | GPL-2.0 | C++/Fortran | C++ API | 71 | 199 | Backend for variational 2-RDM-driven CASSCF |
| FORTE | Evangelista | v1.0 | LGPL-3.0 | C++/Py | C++ API | 70 | 68 and 69 | Backend for multiref. many-body mtds and sel. CI |
| CCT3 | Piecuch | v1.1 | LGPL-3.0 | Fortran | C++ API | 200 | 201 and 202 | Backend for actv-sp CCSDt, CC(t;3), CR-CC(2,3) |
| GPU_DFCC | DePrince | v1.2 | GPL-2.0 | C++/Cuda | C++ API | 203 | 204 | Backend for GPU-accelerated DF-CCSD and (T) |
| Downstream optional Py-link or exe | ||||||||
| WEBMO | Polik | v1.0 | pty | Java/Perl | PSIthon | … | 205 | QC engine for GUI/web server |
| MOLDEN | Schaftenaar | v1.0 | pty | Fortran | Molden file | 206 | 207 | Orbitals for orbital/density visualization |
| JANPA | Bulavin | v1.0 | BSD-4-Cl | Java | Molden file | 208 | 209 | Orbitals for natural population analysis (NPA) |
| PSI4NUMPY | Smith | v1.1 | BSD-3-Cl | Py | PsiAPI | 100 | 10 | QC essentials for rapid prototyping and QC edu. |
| PSI4EDUCATION | McDonald | v1.1 | BSD-3-Cl | Py | PsiAPI | 210 | 122 | QC engine for instructional labs |
| PSIOMM | Sherrill | v1.1 | BSD-3-Cl | Py | PsiAPI | 211 | … | Self for interface betweenPSI4 and OPENMM |
| HTMD/PARAMETERIZE | Acellera | v1.1 | pty | Py | PSIthon | 212 | 213 and 214 | QC engine for force-field parametrization for MD |
| GPUGRID | De Fabritiis | v1.1 | pty | Py | PSIthon | 215 | 216 | QC torsion scans for MD-at-home |
| PYREX | Derricotte | v1.1 | BSD-3-Cl | Py | PsiAPI | 217 | … | Engine for reaction coordinate analysis |
| SNS-MP2 | D. E. Shaw | v1.2 | BSD-2-Cl | Py | PsiAPI | 218 | 219 | Backend for spin-network-scaled MP2 method |
| RESP | Sherrill | v1.2 | BSD-3-Cl | Py | PsiAPI | 220 | 115 | ESP for restrained ESP (RESP) fitting |
| QCENGINE | MolSSI | v1.2 | BSD-3-Cl | Py | QCSCHEMA | 127 | 121 | QC engine for QC schema runner |
| QISKIT-AQUA | IBM | v1.2 | Apache-2.0 | Py | PSIthon | 221 | … | Engine for quantum computing algorithms |
| MS QUANTUM | Microsoft | v1.2 | MIT | C#/Q# | PsiAPI | 222 | … | Engine for quantum computing algorithms |
| ORION | OpenEye | v1.2 | pty | Go/Py | PsiAPI | … | … | QC engine for drug-design workflow |
| CRYSTALATTE | Sherrill | v1.2 | LGPL-3.0 | Py | PSIthon | 223 | 224 | QC and MBE engine for crystal lattice energies |
| OPENFERMION | v1.3 | Apache-2.0 | Py | PSIthon | 225 | 226 | Engine for quantum computing algorithms | |
| OPENFERMION-PSI4 | v1.3 | LGPL-3.0 | Py | PSIthon | 227 | 226 | Self for interface between PSI4 and OpenFermion | |
| QCDB | Sherrill | v1.3 | BSD-3-Cl | Py | QCSCHEMA | 228 | … | Engine for QC common driver |
| OPTKING | King | v1.3 | BSD-3-Cl | Py | QCSCHEMA | 229 | … | Gradients for geometry optimizer |
| PSIXAS | Gryn’ova | v1.3 | GPL-3.0 | Py | PsiAPI | 230 | … | Backend for x-ray absorption spectra |
| FOCKCI | Mayhall | v1.3 | BSD-3-Cl | Py | PsiAPI | 231 | 116 | CAS engine for Fock-space CI |
| ASE | ASE | v1.4 | LGPL-2.1 | Py | PsiAPI | 232 | 233 | QC engine for CMS code runner |
| I-PI | Ceriotti | v1.4 | GPL-3.0 | Fortran/Py | PsiAPI | 234 | 235 | QC gradients for MD runner |
| MDI | MolSSI | v1.4 | BSD-3-Cl | C | PsiAPI | 236 | … | QC engine for standardized CMS API |
| GEOMETRIC | Wang | v1.4e | BSD-3-Cl | Py | QCSCHEMA | 237 | 238 | QC gradients for geometry optimizer |
| QCFRACTAL | MolSSI | v1.4 | BSD-3-Cl | Py | QCSCHEMA | 128 | 121 | QC engine for database and compute manager |
Binary distributions available from Anaconda Cloud for some projects. For the channel in conda install <project> -c <channel>, use psi4 for V2RDM_CASSCF, GPU_DFCC, SNS-MP2, RESP, OPENFERMION, and OPENFERMION-PSI4; acellera for HTMD/PARAMETERIZE; and conda-forge, the community packaging channel, for QCENGINE, ASE, MDI, GEOMETRIC, and QCFRACTAL.
Earliest version of PSI4 with which software works.
Apart from compiled plugins that interact directly with PSI4’s C++ layer, downstream projects use established file formats such as Molden or one of the three input modes of Fig. 1.
The first reference is a software repository. The second is theory or software in the literature.
GeomeTRIC has called PSI4 through PSIthon since v1.0. QCENGINE has driven geomeTRIC to drive PSI4 through QCSCHEMA since v1.3. PSI4 can itself call geomeTRIC through QCSCHEMA since v1.4.