Add new all-electron basis sets designed for solids

ivanbasov · Sep 12, 2019 · 1f618ca · 1f618ca
1 parent 05fbcd6
commit 1f618ca
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diff --git a/pyscf/gto/basis/__init__.py b/pyscf/gto/basis/__init__.py
@@ -278,6 +278,10 @@
     'augccpvtzoptri' : os.path.join('f12-basis', 'aug-cc-pVTZ-OptRI.dat' ),
     'augccpvqzoptri' : os.path.join('f12-basis', 'aug-cc-pVQZ-OptRI.dat' ),
     'augccpv5zoptri' : os.path.join('f12-basis', 'aug-cc-pV5Z-OptRI.dat' ),
+#
+    'pobtzvp'       :  'pob-tzvp.dat',
+    'pobtzvpp'      :  'pob-tzvpp.dat',
+    "crystalccpvdz" :  'crystal-cc-pvdz.dat',
 }
 
 def _is_pople_basis(basis):

diff --git a/pyscf/gto/basis/crystal-cc-pvdz.dat b/pyscf/gto/basis/crystal-cc-pvdz.dat
@@ -0,0 +1,227 @@
+#BASIS SET: (4S, 1P) -> [2S, 1P]
+H    S
+  13.010000000000    0.019685000000
+  1.962000000000    0.137977000000
+  0.444600000000    0.478148000000
+H    S
+  0.180000000000    1.000000000000
+H    P
+  0.727000000000    1.000000000000
+
+#BASIS SET: (15S, 3P, 1D) -> [3S, 2P, 1D]
+Li    S
+  1469.000000000000    0.000766000000
+  220.500000000000    0.005892000000
+  50.260000000000    0.029671000000
+  14.240000000000    0.109180000000
+  4.581000000000    0.282789000000
+  1.580000000000    0.453123000000
+  0.564000000000    0.274774000000
+Li    S
+  1469.000000000000    -0.000120000000
+  220.500000000000    -0.000923000000
+  50.260000000000    -0.004689000000
+  14.240000000000    -0.017682000000
+  4.581000000000    -0.048902000000
+  1.580000000000    -0.096009000000
+  0.564000000000    -0.136380000000
+Li    S
+  0.180000000000    1.000000000000
+Li    P
+  1.534000000000    0.022784000000
+  0.274900000000    0.139107000000
+Li    P
+  0.180000000000    1.000000000000
+Li    D
+  0.200000000000    1.000000000000
+
+#BASIS SET: (19S, 4P, 1D) -> [3S, 2P, 1D]
+C    S
+  6665.000000000000    0.000692000000
+  1000.000000000000    0.005329000000
+  228.000000000000    0.027077000000
+  64.710000000000    0.101718000000
+  21.060000000000    0.274740000000
+  7.495000000000    0.448564000000
+  2.797000000000    0.285074000000
+  0.521500000000    0.015204000000
+  0.159600000000    -0.003191000000
+C    S
+  6665.000000000000    -0.000146000000
+  1000.000000000000    -0.001154000000
+  228.000000000000    -0.005725000000
+  64.710000000000    -0.023312000000
+  21.060000000000    -0.063955000000
+  7.495000000000    -0.149981000000
+  2.797000000000    -0.127262000000
+  0.521500000000    0.544529000000
+  0.159600000000    0.580496000000
+C    S
+  0.200000000000    1.000000000000
+C    P
+  9.439000000000    0.038109000000
+  2.002000000000    0.209480000000
+  0.545600000000    0.508557000000
+C    P
+  0.200000000000    1.000000000000
+C    D
+  0.550000000000    1.000000000000
+
+#BASIS SET: (17S, 4P, 1D) -> [3S, 2P, 1D]
+O    S
+  11720.000000000000    0.000710000000
+  1759.000000000000    0.005470000000
+  400.800000000000    0.027837000000
+  113.700000000000    0.104800000000
+  37.030000000000    0.283062000000
+  13.270000000000    0.448719000000
+  5.025000000000    0.270952000000
+  1.013000000000    0.015458000000
+O    S
+  11720.000000000000    -0.000160000000
+  1759.000000000000    -0.001263000000
+  400.800000000000    -0.006267000000
+  113.700000000000    -0.025716000000
+  37.030000000000    -0.070924000000
+  13.270000000000    -0.165411000000
+  5.025000000000    -0.116955000000
+  1.013000000000    0.557368000000
+O    S
+  0.302300000000    1.000000000000
+O    P
+  17.700000000000    0.043018000000
+  3.854000000000    0.228913000000
+  1.046000000000    0.508728000000
+O    P
+  0.275300000000    1.000000000000
+O    D
+  1.185000000000    1.000000000000
+
+#BASIS SET: (17S, 4P, 1D) -> [3S, 2P, 1D]
+F    S
+  14710.000000000000    0.000721000000
+  2207.000000000000    0.005553000000
+  502.800000000000    0.028267000000
+  142.600000000000    0.106444000000
+  46.470000000000    0.286814000000
+  16.700000000000    0.448641000000
+  6.356000000000    0.264761000000
+  1.316000000000    0.015333000000
+F    S
+  14710.000000000000    -0.000165000000
+  2207.000000000000    -0.001308000000
+  502.800000000000    -0.006495000000
+  142.600000000000    -0.026691000000
+  46.470000000000    -0.073690000000
+  16.700000000000    -0.170776000000
+  6.356000000000    -0.112327000000
+  1.316000000000    0.562814000000
+F    S
+  0.389700000000    1.000000000000
+F    P
+  22.670000000000    0.044878000000
+  4.977000000000    0.235718000000
+  1.347000000000    0.508521000000
+F    P
+  0.347100000000    1.000000000000
+F    D
+  1.640000000000    1.000000000000
+
+#BASIS SET: (31S, 13P, 1D) -> [4S, 3P, 1D]
+Mg    S
+  47390.000000000000    0.000346023000
+  7108.000000000000    0.002680770000
+  1618.000000000000    0.013836700000
+  458.400000000000    0.055176700000
+  149.300000000000    0.169660000000
+  53.590000000000    0.364703000000
+  20.700000000000    0.406856000000
+  8.384000000000    0.135089000000
+  2.542000000000    0.004908840000
+  0.878700000000    0.000286460000
+Mg    S
+  47390.000000000000    -0.000087783900
+  7108.000000000000    -0.000674725000
+  1618.000000000000    -0.003556030000
+  458.400000000000    -0.014215400000
+  149.300000000000    -0.047674800000
+  53.590000000000    -0.114892000000
+  20.700000000000    -0.200676000000
+  8.384000000000    -0.034122400000
+  2.542000000000    0.570454000000
+  0.878700000000    0.542309000000
+Mg    S
+  47390.000000000000    0.000016962800
+  7108.000000000000    0.000129865000
+  1618.000000000000    0.000688831000
+  458.400000000000    0.002735330000
+  149.300000000000    0.009312240000
+  53.590000000000    0.022326500000
+  20.700000000000    0.041119500000
+  8.384000000000    0.005456420000
+  2.542000000000    -0.134012000000
+  0.878700000000    -0.256176000000
+Mg    S
+  0.180000000000    1.000000000000
+Mg    P
+  179.900000000000    0.005381610000
+  42.140000000000    0.039241800000
+  13.130000000000    0.157445000000
+  4.628000000000    0.358535000000
+  1.670000000000    0.457226000000
+  0.585700000000    0.215918000000
+Mg    P
+  179.900000000000    -0.000865948000
+  42.140000000000    -0.006159780000
+  13.130000000000    -0.026151900000
+  4.628000000000    -0.057064700000
+  1.670000000000    -0.087390600000
+  0.585700000000    -0.012299000000
+Mg    P
+  0.180000000000    1.000000000000
+Mg    D
+  0.187000000000    1.000000000000
+
+#BASIS SET: (20S, 12P, 1D) -> [4S, 3P, 1D]
+Si    S
+  149866.000000000000    0.000121500000
+  22080.599999999999    0.000977000000
+  4817.500000000000    0.005518100000
+  1273.500000000000    0.025200000000
+  385.110000000000    0.092656300000
+  128.429000000000    0.260872900000
+  45.447500000000    0.463753800000
+  16.258900000000    0.295200000000
+Si    S
+  881.111000000000    -0.000300000000
+  205.840000000000    -0.005000000000
+  64.855200000000    -0.036800000000
+  23.900000000000    -0.107900000000
+  10.001000000000    0.013400000000
+  4.472200000000    0.367500000000
+  2.034000000000    0.568500000000
+  0.907900000000    0.206500000000
+Si    S
+  2.666800000000    -0.049100000000
+  1.078000000000    -0.116700000000
+  0.368200000000    0.230000000000
+Si    S
+  0.193000000000    1.000000000000
+Si    P
+  881.111000000000    0.000680900000
+  205.840000000000    0.005944600000
+  64.855200000000    0.031200000000
+  23.900000000000    0.108400000000
+  10.001000000000    0.237800000000
+  4.472200000000    0.356006600000
+  2.034000000000    0.341000000000
+  0.907900000000    0.132600000000
+Si    P
+  2.666800000000    0.046500000000
+  1.078000000000    -0.100500000000
+  0.368200000000    -1.032900000000
+Si    P
+  0.193000000000    1.000000000000
+Si    D
+  0.610000000000    1.000000000000
+END