occpy 0.7.4__cp311-cp311-macosx_10_15_universal2.whl → 0.7.5__cp311-cp311-macosx_10_15_universal2.whl

{occpy-0.7.4.dist-info → occpy-0.7.5.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: occpy
-Version: 0.7.4
+Version: 0.7.5
 Summary: A library for quantum chemistry
 Author-Email: Peter Spackman <peterspackman@fastmail.com>
 Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)

{occpy-0.7.4.dist-info → occpy-0.7.5.dist-info}/RECORD

@@ -1,11 +1,12 @@
-occpy/_occpy.cpython-311-darwin.so,sha256=iczie_empbEQS0AYkW8BBP3BXYRp1cgrBdY7gr-h_Jg,51946952
+occpy/_occpy.cpython-311-darwin.so,sha256=yHxr6hVMAVfuD7ksU0OufySpgPrb5ob7oVkMSI3S0aw,52014728
 occpy/__init__.py,sha256=ixBUKxJdbfXcQs7cE6A6xWSHauwk_qM0pFkusM0aPPg,916
-occpy-0.7.4.dist-info/RECORD,,
-occpy-0.7.4.dist-info/WHEEL,sha256=TwVyMuEQZWvhRi0c4iexfRz915gslCrzKzmn9yzzcBo,120
-occpy-0.7.4.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
-occpy-0.7.4.dist-info/METADATA,sha256=9MYRxK1TtmeOWdFXU7iYO8x31q1rNV8keSP2ko3VCFI,6728
-occpy-0.7.4.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
-bin/occ,sha256=Mfrqy9hsNOCB52QYUySQ117NR61RsDLvFHWW88d1uTY,57910640
+bin/occ,sha256=PZICY6AoxYBoxhTUZy76gORICPc_Y5nz7SEIDUeY1dw,58209648
+occpy-0.7.5.dist-info/RECORD,,
+occpy-0.7.5.dist-info/WHEEL,sha256=TwVyMuEQZWvhRi0c4iexfRz915gslCrzKzmn9yzzcBo,120
+occpy-0.7.5.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
+occpy-0.7.5.dist-info/METADATA,sha256=OLIysaj8nSV7-V9SOWuiU8KyCsY0qprbYnjHRndwqh0,6728
+occpy-0.7.5.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
+share/occ/methods/dft_methods.json,sha256=2FjPZMh4785YKjHWYoQoG13FFo7SwnzwW_qGdE1sblI,5481
 share/occ/solvent/dielectric_constants.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229
 share/occ/solvent/dielectrics.json,sha256=E8otdtPhjmZDSOoXnSo2gsM8zV5KVXpt3C8aZ3qyxFM,4854
 share/occ/solvent/smd.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229

share/occ/methods/dft_methods.json

@@ -0,0 +1,352 @@
+{
+  "methods": {
+    "b3lyp": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b3lyp"
+        }
+      ]
+    },
+    "b3lyp-d3": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b3lyp"
+        }
+      ],
+      "dispersion": "d3zero"
+    },
+    "b3lyp-d3bj": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b3lyp"
+        }
+      ],
+      "dispersion": "d3bj"
+    },
+    "b3lyp5": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b3lyp5"
+        }
+      ]
+    },
+    "b3p86": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b3p86"
+        }
+      ]
+    },
+    "b3pw91": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b3pw91"
+        }
+      ]
+    },
+    "b86bpbe": {
+      "components": [
+        {
+          "id": "gga_x_b86_mgc"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "b86bpbeh": {
+      "components": [
+        {
+          "factor": 0.75,
+          "hfx": 0.25,
+          "id": "gga_x_b86_mgc"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "b97": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b97"
+        }
+      ]
+    },
+    "b971": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b97_1"
+        }
+      ]
+    },
+    "b972": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b97_2"
+        }
+      ]
+    },
+    "b973": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b97_3"
+        }
+      ]
+    },
+    "b97k": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_b97_k"
+        }
+      ]
+    },
+    "bhandh": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_bhandh"
+        }
+      ]
+    },
+    "bhandhlyp": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_bhandhlyp"
+        }
+      ]
+    },
+    "blyp": {
+      "components": [
+        {
+          "id": "gga_x_b88"
+        },
+        {
+          "id": "gga_c_lyp"
+        }
+      ]
+    },
+    "bp86": {
+      "components": [
+        {
+          "id": "gga_x_b88"
+        },
+        {
+          "id": "gga_c_p86"
+        }
+      ]
+    },
+    "bpbe": {
+      "components": [
+        {
+          "id": "gga_x_b88"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "lda": {
+      "components": [
+        {
+          "id": "lda_x"
+        },
+        {
+          "id": "lda_c_vwn_3"
+        }
+      ]
+    },
+    "lsda": {
+      "components": [
+        {
+          "id": "lda_x"
+        },
+        {
+          "id": "lda_c_vwn_3"
+        }
+      ]
+    },
+    "m062x": {
+      "components": [
+        {
+          "id": "hyb_mgga_x_m06_2x"
+        },
+        {
+          "id": "mgga_c_m06_2x"
+        }
+      ]
+    },
+    "mpw3lyp": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_mpw3lyp"
+        }
+      ]
+    },
+    "mpw3pw": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_mpw3pw"
+        }
+      ]
+    },
+    "o3lyp": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_o3lyp"
+        }
+      ]
+    },
+    "pbe": {
+      "components": [
+        {
+          "id": "gga_x_pbe"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "pbe-d3": {
+      "components": [
+        {
+          "id": "gga_x_pbe"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ],
+      "dispersion": "d3zero"
+    },
+    "pbe0": {
+      "components": [
+        {
+          "factor": 0.75,
+          "hfx": 0.25,
+          "id": "gga_x_pbe"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "pbe1pbe": {
+      "components": [
+        {
+          "factor": 0.75,
+          "hfx": 0.25,
+          "id": "gga_x_pbe"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "pbeh": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_pbeh"
+        }
+      ]
+    },
+    "pbepbe": {
+      "components": [
+        {
+          "id": "gga_x_pbe"
+        },
+        {
+          "id": "gga_c_pbe"
+        }
+      ]
+    },
+    "r2scan": {
+      "components": [
+        {
+          "id": "mgga_x_r2scan"
+        },
+        {
+          "id": "mgga_c_r2scan"
+        }
+      ]
+    },
+    "r2scan-3c": {
+      "basis_set": "def2-mSVP",
+      "components": [
+        {
+          "id": "mgga_x_r2scan"
+        },
+        {
+          "id": "mgga_c_r2scan"
+        }
+      ],
+      "dispersion": "d3bj",
+      "gcp": "gcp3c"
+    },
+    "svwn": {
+      "components": [
+        {
+          "id": "lda_x"
+        },
+        {
+          "id": "lda_c_vwn_3"
+        }
+      ]
+    },
+    "svwn5": {
+      "components": [
+        {
+          "id": "lda_x"
+        },
+        {
+          "id": "lda_c_vwn"
+        }
+      ]
+    },
+    "tpss": {
+      "components": [
+        {
+          "id": "mgga_x_tpss"
+        },
+        {
+          "id": "mgga_c_tpss"
+        }
+      ]
+    },
+    "vwn5": {
+      "components": [
+        {
+          "id": "lda_c_vwn"
+        }
+      ]
+    },
+    "wb97m": {
+      "components": [
+        {
+          "id": "hyb_mgga_xc_wb97m_v"
+        }
+      ],
+      "dispersion": "vv10"
+    },
+    "wb97m-v": {
+      "components": [
+        {
+          "id": "hyb_mgga_xc_wb97m_v"
+        }
+      ],
+      "dispersion": "vv10"
+    },
+    "wb97x": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_wb97x"
+        }
+      ]
+    },
+    "x3lyp": {
+      "components": [
+        {
+          "id": "hyb_gga_xc_x3lyp"
+        }
+      ]
+    }
+  }
+}