Index: ThirdParty/mpqc_open/lib/basis/3-21gS.kv
===================================================================
--- ThirdParty/mpqc_open/lib/basis/3-21gS.kv	(revision 860145ede0311b3539e419277d8ca4a3091f40b2)
+++ ThirdParty/mpqc_open/lib/basis/3-21gS.kv	(revision 860145ede0311b3539e419277d8ca4a3091f40b2)
@@ -0,0 +1,437 @@
+%BASIS "3-21G*" CARTESIAN
+basis:(
+%Elements                             References
+%--------                             ----------
+% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
+%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
+%         J. Am. Chem. Soc. 104, 2797 (1983).
+% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
+%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
+%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
+% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
+%Cs     : A 3-21G quality set derived from the Huzinage MIDI basis sets.
+%         E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
+%Elements                             Reference
+%--------                             ----------
+%Na - Ar:  W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
+%          J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
+%
+%
+% BASIS SET: (3s) -> [2s]
+ hydrogen: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+            5.447178000      0.15628500
+            0.824547000      0.90469100
+   })
+  (type: [am = s]
+   {exp coef:0} = {
+            0.183192000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (3s) -> [2s]
+ helium: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           13.626700000      0.17523000
+            1.999350000      0.89348300
+   })
+  (type: [am = s]
+   {exp coef:0} = {
+            0.382993000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ lithium: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           36.838200000      0.06966860
+            5.481720000      0.38134600
+            1.113270000      0.68170200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.540205000     -0.26312700      0.16154600
+            0.102255000      1.14339000      0.91566300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.028565000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ beryllium: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           71.887600000      0.06442630
+           10.728900000      0.36609600
+            2.222050000      0.69593400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.295480000     -0.42106400      0.20513200
+            0.268881000      1.22407000      0.88252800
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.077350000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ boron: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          116.434000000      0.06296050
+           17.431400000      0.36330400
+            3.680160000      0.69725500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.281870000     -0.36866200      0.23115200
+            0.465248000      1.19944000      0.86676400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.124328000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ carbon: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          172.256000000      0.06176690
+           25.910900000      0.35879400
+            5.533350000      0.70071300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            3.664980000     -0.39589700      0.23646000
+            0.770545000      1.21584000      0.86061900
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.195857000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ nitrogen: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          242.766000000      0.05986570
+           36.485100000      0.35295500
+            7.814490000      0.70651300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            5.425220000     -0.41330100      0.23797200
+            1.149150000      1.22442000      0.85895300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.283205000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ oxygen: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          322.037000000      0.05923940
+           48.430800000      0.35150000
+           10.420600000      0.70765800
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            7.402940000     -0.40445300      0.24458600
+            1.576200000      1.22156000      0.85395500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.373684000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ fluorine: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          413.801000000      0.05854830
+           62.244600000      0.34930800
+           13.434000000      0.70963200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            9.777590000     -0.40732700      0.24668000
+            2.086170000      1.22314000      0.85232100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.482383000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (6s,3p) -> [3s,2p]
+ neon: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          515.724000000      0.05814300
+           77.653800000      0.34795100
+           16.813600000      0.71071400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           12.483000000     -0.40992200      0.24746000
+            2.664510000      1.22431000      0.85174300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.606250000      1.00000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ sodium: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          547.613000000      0.06749110
+           82.067800000      0.39350500
+           17.691700000      0.66560500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           17.540700000     -0.11193700      0.12823300
+            3.793980000      0.25465400      0.47153300
+            0.906441000      0.84441700      0.60427300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.501824000     -0.21966000      0.00906650
+            0.060945800      1.08912000      0.99720200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.024434900      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.17500000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ magnesium: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          652.841000000      0.06759820
+           98.380500000      0.39177800
+           21.299600000      0.66666100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           23.372700000     -0.11024600      0.12101400
+            5.199530000      0.18411900      0.46281000
+            1.315080000      0.89639900      0.60690700
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.611349000     -0.36110100      0.02426330
+            0.141841000      1.21505000      0.98667300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.046401100      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.17500000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ aluminum: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          775.737000000      0.06683470
+          116.952000000      0.38906100
+           25.332600000      0.66946800
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           29.479600000     -0.10790200      0.11757400
+            6.633140000      0.14624500      0.46117400
+            1.726750000      0.92373000      0.60553500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.946160000     -0.32032700      0.05193830
+            0.202506000      1.18412000      0.97266000
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.063908800      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.32500000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ silicon: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          910.655000000      0.06608230
+          137.336000000      0.38622900
+           29.760100000      0.67238000
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           36.671600000     -0.10451100      0.11335500
+            8.317290000      0.10741000      0.45757800
+            2.216450000      0.95144600      0.60742700
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.079130000     -0.37610800      0.06710300
+            0.302422000      1.25165000      0.95688300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.093339200      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.45000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ phosphorus: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         1054.900000000      0.06554100
+          159.195000000      0.38403600
+           34.530400000      0.67454100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           44.286600000     -0.10213000      0.11085100
+           10.101900000      0.08159200      0.45649500
+            2.739970000      0.96978800      0.60693600
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.218650000     -0.37149500      0.09158200
+            0.395546000      1.27099000      0.93492400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.122811000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.55000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ sulfur: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         1210.620000000      0.06500700
+          182.747000000      0.38204000
+           39.667300000      0.67654500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           52.223600000     -0.10031000      0.10964600
+           11.962900000      0.06508800      0.45764900
+            3.289110000      0.98145500      0.60426100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.223840000     -0.28608900      0.16477700
+            0.457303000      1.22806000      0.87085500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.142269000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.65000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ chlorine: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         1376.400000000      0.06458270
+          207.857000000      0.38036300
+           45.155400000      0.67819000
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           60.801400000     -0.09876390      0.10859800
+           13.976500000      0.05113380      0.45868200
+            3.887100000      0.99133700      0.60196200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.352990000     -0.22240100      0.21921600
+            0.526955000      1.18252000      0.82232100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.166714000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.75000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (9s,6p) -> [4s,3p]
+ argon: "3-21G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         1553.710000000      0.06417070
+          234.678000000      0.37879700
+           51.012100000      0.67975200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           70.045300000     -0.09746610      0.10761900
+           16.147300000      0.03905690      0.45957600
+            4.534920000      0.99991600      0.60004100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.542090000     -0.17686600      0.25568700
+            0.607267000      1.14690000      0.78984200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.195373000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.85000000      1.00000000
+   })
+ ]
+)
