Release v3-1

Author: aradi

.github/workflows/release.yml

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+name: release
+
+on: [push]
+
+env:
+  SKF_SET_NAME: "${{ github.event.repository.name }}"
+
+jobs:
+
+  skf-archive:
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+    - name: Checkout sk set
+      uses: actions/checkout@v4
+      with:
+        fetch-depth: 0
+
+    - name: Get version number
+      run: |
+        GIT_TAG=$(git describe --tags --match 'v[0-9]*-[0-9]*')
+        SKF_SET_VERSION=${GIT_TAG#v}"
+        echo "SKF_SET_VERSION=${SKF_SET_VERSION} >> ${GITHUB_ENV}
+        echo "ARCHIVE_NAME=${SKF_SET_NAME}-${SKF_SET_VERSION}" >> ${GITHUB_ENV}
+
+    - name: Create archive
+      run: |
+        mkdir -p _build/${ARCHIVE_NAME}
+        cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME}
+        cp skfiles/*.skf _build/${ARCHIVE_NAME}
+        cp extras/{spinw.hsd,wfc.hsd} _build/${ARCHIVE_NAME}
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}.tar.xz ${ARCHIVE_NAME}
+        cp extras/spinw.hsd ${ARCHIVE_NAME}.spinw.hsd
+        cp extras/wfc.hsd ${ARCHIVE_NAME}.wfc.hsd
+
+    - name: Upload archive
+      uses: actions/upload-artifact@v4
+      with:
+        name: ${{ env.ARCHIVE_NAME }}.tar.xz
+        path: ${{ env.ARCHIVE_NAME }}.tar.xz
+
+    - name: Create release
+      uses: softprops/action-gh-release@v2
+      if: startsWith(github.ref, 'refs/tags/v')
+      with:
+        name: ${{ env.ARCHIVE_NAME }}
+        files: |
+          ${{ env.ARCHIVE_NAME }}.tar.xz
+          ${{ env.ARCHIVE_NAME }}.spinw.hsd
+          ${{ env.ARCHIVE_NAME }}.wfc.hsd
+        body_path: README.md
+
+

LICENSE.txt

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+# 3ob-3-1
+
+This set of parameters is part of the Third-Order Parametrization for
+Organic and Biological Systems (3OB) has been specifically designed
+for Third Order Density Functional Tight Binding (DFTB3) and super-
+sedes the MIO parameter set. Main improvements over MIO are improved
+geometries for non-covalent bonds as e.g. the hydrogen bond in the
+water dimer, a great reduction of the consistent overbinding and an
+overall improved performance. Comprehensive benchmark tests for
+C-H-N-O can be found in [JCTC2013], for P-S-* in [JCTC2014],
+for Mg-Zn-* in [JCTC2015-1], and for Na-F-K-Ca-Cl-Br-I-* in
+[JCTC2015-2].
+
+---
+
+The following parameter should be generally used for DFTB3/3OB
+calculations:
+
+```
+zeta = 4.00 # (gamma^h function exponent; DampXHExponent in DFTB+)
+```
+
+List of all atomic Hubbard derivatives (atomic units):
+
+```
+Br = -0.0573
+ C = -0.1492
+Ca = -0.0340
+Cl = -0.0697
+ F = -0.1623
+ H = -0.1857
+ I = -0.0433
+ K = -0.0339
+Mg = -0.02
+ N = -0.1535
+Na = -0.0454
+ O = -0.1575
+ P = -0.14
+ S = -0.11
+Zn = -0.03
+```
+
+Maximum angular momenta for calculation input files:
+
+```
+Br = "d"
+ C = "p"
+Ca = "p"
+Cl = "d"
+ F = "p"
+ H = "s"
+ I = "d"
+ K = "p"
+Mg = "p"
+ N = "p"
+Na = "p"
+ O = "p"
+ P = "d"
+ S = "d"
+Zn = "d"
+```
+
+---
+
+For the empirical halogend bond correction described in [JCTC2015-2]
+the following parameters are provided:
+
+DFTB3-D3(BJ) Parameters:
+
+```
+a1 = 0.746
+a2 = 4.191
+s8 = 3.209
+```
+
+General X-Correction parameters (AA and kcal/mol unit system):
+
+```
+c1 = 7.761
+c2 = 0.050
+c3 = 4.518
+```
+
+Element Pair Parameters (AA and kcal/mol unit system):
+
+```
+O-Cl = 1.237
+O-Br = 1.099
+O-I  = 1.313
+N-Cl = 1.526
+N-Br = 1.349
+N-I  = 1.521
+```
+
+## Relevant Publications
+
+* JCTC2013: J. Chem. Theory Comput., 2013, 9, 338-354.
+* JCTC2014: J. Chem. Theory Comput., 2014, 10, 1518–1537.
+* JCTC2015-1: J. Phys. Chem. B, 2015, 119, 1062–1082.
+* JCTC2015-2: J. Chem. Theory Comput., 2015, 11, 332–342.

README.md

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+# Values calculated with PBE using slateratom
+#
+SpinConstants {
+
+  H {  # 1 H: 1s1
+    # 1s
+    -0.07174  # 1s
+  }
+
+  C {  # 6 C: [1s2] 2s2 2p2
+    # 2s        2p
+    -0.03062  -0.02505  # 2s
+    -0.02505  -0.02265  # 2p
+  }
+  
+  N {  # 7 N: [1s2] 2s2 2p3
+    # 2s        2p
+    -0.03318  -0.02755  # 2s
+    -0.02755  -0.02545  # 2p
+  }
+
+  O {  # 8 O: [1s2] 2s2 3p4
+    # 2s        2p
+    -0.03524  -0.02956  # 2s
+    -0.02956  -0.02785  # 2p
+  }
+
+  F {  # 9 F: [1s2] 2s2 2p5
+    # 2s        2p
+    -0.03697  -0.03124  # 2s
+    -0.03124  -0.02990  # 2p
+
+  }
+
+  Na {  # 11 Na: [Ne] 3s1 3p0
+    # 3s        3p
+    -0.01528  -0.01528  # 3s
+    -0.01528  -0.01528  # 3p
+  }
+
+  Mg {  # 12 Mg: [Ne] 3s2 3p0
+    #  3s       3p
+    -0.01667  -0.01667  # 3p
+    -0.01667  -0.01667  # 3p
+  }
+
+  P {  # 15 P: [Ne] 3s2 3p3 3d0
+    # 3s        3p         3d  
+    -0.02062  -0.01609  -0.01609  # 3s
+    -0.01609  -0.01490  -0.01490  # 3p
+    -0.01609  -0.01490  -0.01490  # 3d
+  }
+
+  S {  # 16 S: [Ne] 3s2 3p4 3d0
+    # 3s        3p         3d  
+    -0.02137  -0.01699  -0.01699
+    -0.01699  -0.01549  -0.01549
+    -0.01699  -0.01549  -0.01549
+  }
+
+  Cl {  # 17 Cl: [Ne] 3s2 3p5 3d0
+    # 3s        3p         3d  
+    -0.02192  -0.01774   -0.01774  # 3s
+    -0.01774  -0.01606   -0.01606  # 3p
+    -0.01774  -0.01606   -0.01606  # 3d
+  }
+
+  K {  # 19 K: [Ar] 4s1 4p0
+    # 4s        4p
+    -0.01075  -0.01075  # 4s
+    -0.01075  -0.01075  # 4p
+  }
+
+  Ca {  # 20 Ca: [Ar] 4s2
+    # 3s        3p
+    -0.01196  -0.01196  # 3s
+    -0.01196  -0.01196  # 3p
+  }
+
+  Zn {  # 30 Zn: [Ar] 3d10 4s2 4p0
+    # 4s        4p        3d           
+    -0.01680  -0.01680  -0.00276  # 4s
+    -0.01680  -0.01680  -0.00276  # 4p
+    -0.00276  -0.00276  -0.01925  # 3d
+  }
+
+  Br {  # 35 Ca: [Ar 3d10]  4s2 4p5 4d0
+    # 4s        4p        4d
+    -0.01850  -0.01439  -0.01439  # 4s
+    -0.01439  -0.01377  -0.01377  # 4p
+    -0.01439  -0.01377  -0.01377  # 4d
+  }
+  
+  I {  # 53 I: [Kr 4d10] 5s2 5p2 5d0
+    # 5s        5p        5d
+    -0.01446  -0.01132  -0.01132  # 5s
+    -0.01132  -0.01144  -0.01144  # 5p
+    -0.01132  -0.01144  -0.01144  # 5d
+  }
+
+}