%BASIS "DZP + Diffuse (Dunning)" CARTESIAN basis:( %T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970). % T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY, % VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). % H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE % THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). % Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985). %T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY, % VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). % % % BASIS SET: (4s) -> [2s] hydrogen: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 19.240600000 0.03282800 2.899200000 0.23120800 0.653400000 0.81723800 }) (type: [am = s] {exp coef:0} = { 0.177600000 1.00000000 }) % AUGMENTING FUNCTIONS: (1p) (type: [am = p] {exp coef:0} = { 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1s) (type: [am = s] {exp coef:0} = { 0.04827300 1.00000000 }) ] % % BASIS SET: (9s,5p) -> [4s,2p] boron: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 2788.410000000 0.00212200 419.039000000 0.01617100 96.468300000 0.07835600 28.069400000 0.26325000 9.376000000 0.59672900 1.305700000 0.23039700 }) (type: [am = s] {exp coef:0} = { 3.406200000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.324500000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.102200000 1.00000000 }) (type: [am = p] {exp coef:0} = { 11.341300000 0.01798700 2.436000000 0.11033900 0.683600000 0.38311100 0.213400000 0.64786000 }) (type: [am = p] {exp coef:0} = { 0.070100000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.70000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1p) (type: [am = p] {exp coef:0} = { 0.01900000 1.00000000 }) ] % % BASIS SET: (9s,5p) -> [4s,2p] carbon: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 4232.610000000 0.00202900 634.882000000 0.01553500 146.097000000 0.07541100 42.497400000 0.25712100 14.189200000 0.59655500 1.966600000 0.24251700 }) (type: [am = s] {exp coef:0} = { 5.147700000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.496200000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.153300000 1.00000000 }) (type: [am = p] {exp coef:0} = { 18.155700000 0.01853400 3.986400000 0.11544200 1.142900000 0.38620600 0.359400000 0.64008900 }) (type: [am = p] {exp coef:0} = { 0.114600000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.75000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1p) (type: [am = p] {exp coef:0} = { 0.03400000 1.00000000 }) ] % % BASIS SET: (9s,5p) -> [4s,2p] nitrogen: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 5909.440000000 0.00200400 887.451000000 0.01531000 204.749000000 0.07429300 59.837600000 0.25336400 19.998100000 0.60057600 2.686000000 0.24511100 }) (type: [am = s] {exp coef:0} = { 7.192700000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.700000000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.213300000 1.00000000 }) (type: [am = p] {exp coef:0} = { 26.786000000 0.01825700 5.956400000 0.11640700 1.707400000 0.39011100 0.531400000 0.63722100 }) (type: [am = p] {exp coef:0} = { 0.165400000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.80000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1p) (type: [am = p] {exp coef:0} = { 0.04800000 1.00000000 }) ] % % BASIS SET: (9s,5p) -> [4s,2p] oxygen: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 7816.540000000 0.00203100 1175.820000000 0.01543600 273.188000000 0.07377100 81.169600000 0.24760600 27.183600000 0.61183200 3.413600000 0.24120500 }) (type: [am = s] {exp coef:0} = { 9.532200000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.939800000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.284600000 1.00000000 }) (type: [am = p] {exp coef:0} = { 35.183200000 0.01958000 7.904000000 0.12418900 2.305100000 0.39472700 0.717100000 0.62737500 }) (type: [am = p] {exp coef:0} = { 0.213700000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.85000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1p) (type: [am = p] {exp coef:0} = { 0.05900000 1.00000000 }) ] % % BASIS SET: (9s,5p) -> [4s,2p] fluorine: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 9994.790000000 0.00201700 1506.030000000 0.01529500 350.269000000 0.07311000 104.053000000 0.24642000 34.843200000 0.61259300 4.368800000 0.24248900 }) (type: [am = s] {exp coef:0} = { 12.216400000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.207800000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.363400000 1.00000000 }) (type: [am = p] {exp coef:0} = { 44.355500000 0.02086800 10.082000000 0.13009200 2.995900000 0.39621900 0.938300000 0.62036800 }) (type: [am = p] {exp coef:0} = { 0.273300000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.90000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1p) (type: [am = p] {exp coef:0} = { 0.07400000 1.00000000 }) ] % % BASIS SET: (9s,5p) -> [4s,2p] neon: "DZP + Diffuse (Dunning)": [ (type: [am = s] {exp coef:0} = { 12100.000000000 0.00120000 1821.000000000 0.00909200 432.800000000 0.04130500 132.500000000 0.13786700 43.770000000 0.36243300 14.910000000 0.47224700 5.127000000 0.13003500 }) (type: [am = s] {exp coef:0} = { 14.910000000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.491000000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.446800000 1.00000000 }) (type: [am = p] {exp coef:0} = { 56.450000000 0.02087500 12.920000000 0.13003200 3.865000000 0.39567900 1.203000000 0.62145000 }) (type: [am = p] {exp coef:0} = { 0.344400000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.95000000 1.00000000 }) % AUGMENTING FUNCTIONS: Diffuse (1p) (type: [am = p] {exp coef:0} = { 0.08900000 1.00000000 }) ] )