Release 3ob-3-1

.github/workflows/release.yml

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+name: release
+
+on:
+  push:
+    tags:
+      - "v[0-9]*-[0-9]*"
+
+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 }}
+        preserve_order: True
+        files: |
+          ${{ env.ARCHIVE_NAME }}.tar.xz
+          ${{ env.ARCHIVE_NAME }}.spinw.hsd
+          ${{ env.ARCHIVE_NAME }}.wfc.hsd
+        body_path: README.md
+
+

README.md

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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 supersedes 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.

extras/spinw.hsd

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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
+  }
+
+}