Index: ThirdParty/mpqc_open/lib/basis/sto-3gS.kv
===================================================================
--- ThirdParty/mpqc_open/lib/basis/sto-3gS.kv	(revision 860145ede0311b3539e419277d8ca4a3091f40b2)
+++ ThirdParty/mpqc_open/lib/basis/sto-3gS.kv	(revision 860145ede0311b3539e419277d8ca4a3091f40b2)
@@ -0,0 +1,381 @@
+%BASIS "STO-3G*" CARTESIAN
+basis:(
+%Elements                             References
+%--------                             ----------
+% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
+%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
+%         J. Chem. Phys.  2769 (1970).
+%K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
+%Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
+%Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
+% Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
+%Elements                             Reference
+%--------                             ----------
+%Na - Ar:  J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. Pople, J. Chem.
+%          Phys. 64, 5142 (1976)
+%
+%
+% BASIS SET: (3S) -> [1S]
+ hydrogen: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+            3.425250910      0.15432897
+            0.623913730      0.53532814
+            0.168855400      0.44463454
+   })
+ ]
+%
+% BASIS SET: (3S) -> [1S]
+ helium: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+            6.362421390      0.15432897
+            1.158923000      0.53532814
+            0.313649790      0.44463454
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ lithium: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           16.119575000      0.15432897
+            2.936200700      0.53532814
+            0.794650500      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.636289700     -0.09996723      0.15591627
+            0.147860100      0.39951283      0.60768372
+            0.048088700      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ beryllium: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           30.167871000      0.15432897
+            5.495115300      0.53532814
+            1.487192700      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.314833100     -0.09996723      0.15591627
+            0.305538900      0.39951283      0.60768372
+            0.099370700      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ boron: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           48.791113000      0.15432897
+            8.887362200      0.53532814
+            2.405267000      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.236956100     -0.09996723      0.15591627
+            0.519820500      0.39951283      0.60768372
+            0.169061800      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ carbon: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           71.616837000      0.15432897
+           13.045096000      0.53532814
+            3.530512200      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.941249400     -0.09996723      0.15591627
+            0.683483100      0.39951283      0.60768372
+            0.222289900      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ nitrogen: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           99.106169000      0.15432897
+           18.052312000      0.53532814
+            4.885660200      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            3.780455900     -0.09996723      0.15591627
+            0.878496600      0.39951283      0.60768372
+            0.285714400      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ oxygen: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          130.709320000      0.15432897
+           23.808861000      0.53532814
+            6.443608300      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            5.033151300     -0.09996723      0.15591627
+            1.169596100      0.39951283      0.60768372
+            0.380389000      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ fluorine: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          166.679130000      0.15432897
+           30.360812000      0.53532814
+            8.216820700      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            6.464803200     -0.09996723      0.15591627
+            1.502281200      0.39951283      0.60768372
+            0.488588500      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (6S,3P) -> [2S,1P]
+ neon: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          207.015610000      0.15432897
+           37.708151000      0.53532814
+           10.205297000      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            8.246315100     -0.09996723      0.15591627
+            1.916266200      0.39951283      0.60768372
+            0.623229300      0.70011547      0.39195739
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ sodium: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          250.772430000      0.15432897
+           45.678511000      0.53532814
+           12.362388000      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           12.040193000     -0.09996723      0.15591628
+            2.797881900      0.39951283      0.60768372
+            0.909958000      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.478740600     -0.21962037      0.01058760
+            0.412564900      0.22559543      0.59516701
+            0.161475100      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.09000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ magnesium: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          299.237400000      0.15432897
+           54.506470000      0.53532814
+           14.751580000      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           15.121820000     -0.09996723      0.15591628
+            3.513987000      0.39951283      0.60768372
+            1.142857000      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.395448000     -0.21962037      0.01058760
+            0.389326000      0.22559543      0.59516701
+            0.152380000      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.09000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ aluminum: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          351.421476700      0.15432897
+           64.011860670      0.53532814
+           17.324107610      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           18.899396210     -0.09996723      0.15591628
+            4.391813233      0.39951283      0.60768372
+            1.428353970      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.395448293     -0.21962037      0.01058760
+            0.389326532      0.22559543      0.59516701
+            0.152379766      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.39000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ silicon: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          407.797551400      0.15432897
+           74.280833050      0.53532814
+           20.103292290      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           23.193656060     -0.09996723      0.15591628
+            5.389706871      0.39951283      0.60768372
+            1.752899952      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.478740622     -0.21962037      0.01058760
+            0.412564880      0.22559543      0.59516701
+            0.161475098      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.39000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ phosphorus: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          468.365637800      0.15432897
+           85.313385590      0.53532814
+           23.089131560      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           28.032639580     -0.09996723      0.15591628
+            6.514182577      0.39951283      0.60768372
+            2.118614352      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.743103231     -0.21962037      0.01058760
+            0.486321377      0.22559543      0.59516701
+            0.190342891      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.39000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ sulfur: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          533.125735900      0.15432897
+           97.109518300      0.53532814
+           26.281625420      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           33.329751730     -0.09996723      0.15591628
+            7.745117521      0.39951283      0.60768372
+            2.518952599      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.029194274     -0.21962037      0.01058760
+            0.566140052      0.22559543      0.59516701
+            0.221583379      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.39000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ chlorine: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          601.345613600      0.15432897
+          109.535854200      0.53532814
+           29.644676860      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           38.960418890     -0.09996723      0.15591628
+            9.053563477      0.39951283      0.60768372
+            2.944499834      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.129386495     -0.21962037      0.01058760
+            0.594093427      0.22559543      0.59516701
+            0.232524141      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.39000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9S,6P) -> [3S,2P]
+ argon: "STO-3G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          674.446518400      0.15432897
+          122.851275300      0.53532814
+           33.248349450      0.44463454
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           45.164243920     -0.09996723      0.15591628
+           10.495199000      0.39951283      0.60768372
+            3.413364448      0.70011547      0.39195739
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.621366518     -0.21962037      0.01058760
+            0.731354605      0.22559543      0.59516701
+            0.286247236      0.90039843      0.46200101
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [(am = d puream = 1)]
+   {exp coef:0} = {
+           0.39000000      1.00000000
+   })
+ ]
+)
