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Revisionbe15a1d5c56cfbc644f66618b44f79e525327014 (tree)
Time2014-01-08 15:57:23
AuthorMikiya Fujii <mikiya.fujii@gmai...>
CommiterMikiya Fujii

Log Message

GTO expansions of STO of 4s, 4p, and 4d is added. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1621 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

Incremental Difference

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -182,15 +182,15 @@ CAPABILITIES:
182182 i.e., MD(gs) and MD(es) mean Born-Oppenheimer Molecular Dynamics on ground and excited states, respectively.
183183
184184 -Elements
185- CNDO2 | H, Li, C, N, O, and S
186- INDO | H, Li, C, N, and O
187- ZINDO/S | H, C, N, O, and S
188- MNDO | H, C, N, O, and S
189- AM1 | H, C, N, O, and S
190- AM1-D | H, C, N, O, and S
191- PM3 | H, C, N, O, and S
192- PM3-D | H, C, N, O, and S
193- PM3/PDDG | H, C, N, O, and S
185+ CNDO2 | H, Li, C, N, O, S
186+ INDO | H, Li, C, N, O
187+ ZINDO/S | H, C, N, O,
188+ MNDO | H, C, N, O, S, Zn
189+ AM1 | H, C, N, O, S, Zn
190+ AM1-D | H, C, N, O, S
191+ PM3 | H, C, N, O, S, Zn
192+ PM3-D | H, C, N, O, S
193+ PM3/PDDG | H, C, N, O, S
194194
195195 -Parallelization
196196 Open MP parallelization: everywhere in MolDS
--- a/src/base/GTOExpansionSTO.cpp
+++ b/src/base/GTOExpansionSTO.cpp
@@ -108,49 +108,39 @@ double GTOExpansionSTO::GetCoefficient(STOnGType stonG, ShellType shellType, Orb
108108 // see Table I and II in [S_1970]
109109 void GTOExpansionSTO::SetCoefficientsExponents(){
110110
111- //STO-1G, k-shell
111+ //STO-1G,
112112 {
113113 // 1s
114114 exponents[STO1G][kShell][sAzimuthal][0] = 2.709498091e-1; coefficients[STO1G][kShell][sAzimuthal][0] = 1.0000;
115- }
116-
117- //STO-1G, l-shell
118- {
119115 // 2s
120116 exponents[STO1G][lShell][sAzimuthal][0] = 1.012151084e-1; coefficients[STO1G][lShell][sAzimuthal][0] = 1.0000;
121117 // 2p
122118 exponents[STO1G][lShell][pAzimuthal][0] = 1.759666885e-1; coefficients[STO1G][lShell][pAzimuthal][0] = 1.0000;
123- }
124-
125- //STO-1G, m-shell
126- {
127119 // 3s
128120 exponents[STO1G][mShell][sAzimuthal][0] = 5.296881757e-2; coefficients[STO1G][mShell][sAzimuthal][0] = 1.0000;
129121 // 3p
130122 exponents[STO1G][mShell][pAzimuthal][0] = 9.113614253e-2; coefficients[STO1G][mShell][pAzimuthal][0] = 1.0000;
131123 // 3d
132124 exponents[STO1G][mShell][dAzimuthal][0] = 1.302270363e-1; coefficients[STO1G][mShell][dAzimuthal][0] = 1.0000;
125+ // 4s
126+ exponents[STO1G][nShell][sAzimuthal][0] = 3.264600274e-2; coefficients[STO1G][nShell][sAzimuthal][0] = 1.0000;
127+ // 4p
128+ exponents[STO1G][nShell][pAzimuthal][0] = 5.578350235e-2; coefficients[STO1G][nShell][pAzimuthal][0] = 1.0000;
129+ // 4d
130+ exponents[STO1G][nShell][dAzimuthal][0] = 7.941656339e-2; coefficients[STO1G][nShell][dAzimuthal][0] = 1.0000;
133131 }
134132
135- //STO-2G, k-shell
133+ //STO-2G,
136134 {
137135 // 1s
138136 exponents[STO2G][kShell][sAzimuthal][0] = 8.518186635e-1; coefficients[STO2G][kShell][sAzimuthal][0] = 4.301284983e-1;
139137 exponents[STO2G][kShell][sAzimuthal][1] = 1.516232927e-1; coefficients[STO2G][kShell][sAzimuthal][1] = 6.789135305e-1;
140- }
141-
142- //STO-2G, l-shell
143- {
144138 // 2s
145139 exponents[STO2G][lShell][sAzimuthal][0] = 1.292278611e-1; coefficients[STO2G][lShell][sAzimuthal][0] = 7.470867124e-1;
146140 exponents[STO2G][lShell][sAzimuthal][1] = 4.908584205e-2; coefficients[STO2G][lShell][sAzimuthal][1] = 2.855980556e-1;
147141 // 2p
148142 exponents[STO2G][lShell][pAzimuthal][0] = 4.323908358e-1; coefficients[STO2G][lShell][pAzimuthal][0] = 4.522627513e-1;
149143 exponents[STO2G][lShell][pAzimuthal][1] = 1.069439065e-1; coefficients[STO2G][lShell][pAzimuthal][1] = 6.713122642e-1;
150- }
151-
152- //STO-2G, m-shell
153- {
154144 // 3s
155145 exponents[STO2G][mShell][sAzimuthal][0] = 6.694095822e-1; coefficients[STO2G][mShell][sAzimuthal][0] =-1.529645716e-1;
156146 exponents[STO2G][mShell][sAzimuthal][1] = 5.837135094e-2; coefficients[STO2G][mShell][sAzimuthal][1] = 1.051370110;
@@ -160,18 +150,23 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
160150 // 3d
161151 exponents[STO2G][mShell][dAzimuthal][0] = 2.777427345e-1; coefficients[STO2G][mShell][dAzimuthal][0] = 4.666137923e-1;
162152 exponents[STO2G][mShell][dAzimuthal][1] = 8.336507714e-2; coefficients[STO2G][mShell][dAzimuthal][1] = 6.644706516e-1;
153+ // 4s
154+ exponents[STO2G][nShell][sAzimuthal][0] = 2.441785453e-1; coefficients[STO2G][nShell][sAzimuthal][0] =-3.046656896e-1;
155+ exponents[STO2G][nShell][sAzimuthal][1] = 4.051097664e-2; coefficients[STO2G][nShell][sAzimuthal][1] = 1.146877294e00;
156+ // 4p
157+ exponents[STO2G][nShell][pAzimuthal][0] = 6.190052680e-2; coefficients[STO2G][nShell][pAzimuthal][0] = 8.743116767e-1;
158+ exponents[STO2G][nShell][pAzimuthal][1] = 2.648418407e-2; coefficients[STO2G][nShell][pAzimuthal][1] = 1.513640107e-1;
159+ // 4d
160+ exponents[STO2G][nShell][dAzimuthal][0] = 1.330958892e-1; coefficients[STO2G][nShell][dAzimuthal][0] = 4.932764167e-1;
161+ exponents[STO2G][nShell][dAzimuthal][1] = 5.272119659e-2; coefficients[STO2G][nShell][dAzimuthal][1] = 5.918727866e-1;
163162 }
164163
165- //STO-3G, k-shell
164+ //STO-3G,
166165 {
167166 // 1s
168167 exponents[STO3G][kShell][sAzimuthal][0] = 2.227660584e00; coefficients[STO3G][kShell][sAzimuthal][0] = 1.543289673e-1;
169168 exponents[STO3G][kShell][sAzimuthal][1] = 4.057711562e-1; coefficients[STO3G][kShell][sAzimuthal][1] = 5.353281423e-1;
170169 exponents[STO3G][kShell][sAzimuthal][2] = 1.098175104e-1; coefficients[STO3G][kShell][sAzimuthal][2] = 4.446345422e-1;
171- }
172-
173- //STO-3G, l-shell
174- {
175170 // 2s
176171 exponents[STO3G][lShell][sAzimuthal][0] = 2.581578398e00; coefficients[STO3G][lShell][sAzimuthal][0] =-5.994474934e-2;
177172 exponents[STO3G][lShell][sAzimuthal][1] = 1.567622104e-1; coefficients[STO3G][lShell][sAzimuthal][1] = 5.960385398e-1;
@@ -180,10 +175,6 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
180175 exponents[STO3G][lShell][pAzimuthal][0] = 9.192379002e-1; coefficients[STO3G][lShell][pAzimuthal][0] = 1.623948553e-1;
181176 exponents[STO3G][lShell][pAzimuthal][1] = 2.359194503e-1; coefficients[STO3G][lShell][pAzimuthal][1] = 5.661708862e-1;
182177 exponents[STO3G][lShell][pAzimuthal][2] = 8.009805746e-2; coefficients[STO3G][lShell][pAzimuthal][2] = 4.223071752e-1;
183- }
184-
185- //STO-3G, m-shell
186- {
187178 // 3s
188179 exponents[STO3G][mShell][sAzimuthal][0] = 5.641487709e-1; coefficients[STO3G][mShell][sAzimuthal][0] =-1.782577972e-1;
189180 exponents[STO3G][mShell][sAzimuthal][1] = 6.924421391e-2; coefficients[STO3G][mShell][sAzimuthal][1] = 8.612761663e-1;
@@ -196,19 +187,27 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
196187 exponents[STO3G][mShell][dAzimuthal][0] = 5.229112225e-1; coefficients[STO3G][mShell][dAzimuthal][0] = 1.686596060e-1;
197188 exponents[STO3G][mShell][dAzimuthal][1] = 1.639595876e-1; coefficients[STO3G][mShell][dAzimuthal][1] = 5.847984817e-1;
198189 exponents[STO3G][mShell][dAzimuthal][2] = 6.386630021e-2; coefficients[STO3G][mShell][dAzimuthal][2] = 4.056779523e-1;
190+ // 4s
191+ exponents[STO3G][nShell][sAzimuthal][0] = 2.267938753e-1; coefficients[STO3G][nShell][sAzimuthal][0] =-3.349048323e-1;
192+ exponents[STO3G][nShell][sAzimuthal][1] = 4.448178019e-2; coefficients[STO3G][nShell][sAzimuthal][1] = 1.056744667e00;
193+ exponents[STO3G][nShell][sAzimuthal][2] = 2.195294664e-2; coefficients[STO3G][nShell][sAzimuthal][2] = 1.256661680e-1;
194+ // 4p
195+ exponents[STO3G][nShell][pAzimuthal][0] = 4.859692220e-1; coefficients[STO3G][nShell][pAzimuthal][0] =-6.147823411e-2;
196+ exponents[STO3G][nShell][pAzimuthal][1] = 7.430216918e-2; coefficients[STO3G][nShell][pAzimuthal][1] = 6.604172234e-1;
197+ exponents[STO3G][nShell][pAzimuthal][2] = 3.653340923e-2; coefficients[STO3G][nShell][pAzimuthal][2] = 3.932639495e-1;
198+ // 4d
199+ exponents[STO3G][nShell][dAzimuthal][0] = 1.777717219e-1; coefficients[STO3G][nShell][dAzimuthal][0] = 2.308552718e-1;
200+ exponents[STO3G][nShell][dAzimuthal][1] = 8.040647350e-2; coefficients[STO3G][nShell][dAzimuthal][1] = 6.042409177e-1;
201+ exponents[STO3G][nShell][dAzimuthal][2] = 3.949855551e-2; coefficients[STO3G][nShell][dAzimuthal][2] = 2.595768926e-1;
199202 }
200203
201- //STO-4G, k-shell
204+ //STO-4G,
202205 {
203206 // 1s
204207 exponents[STO4G][kShell][sAzimuthal][0] = 5.216844534e00; coefficients[STO4G][kShell][sAzimuthal][0] = 5.675242080e-2;
205208 exponents[STO4G][kShell][sAzimuthal][1] = 9.546182760e-1; coefficients[STO4G][kShell][sAzimuthal][1] = 2.601413550e-1;
206209 exponents[STO4G][kShell][sAzimuthal][2] = 2.652034102e-1; coefficients[STO4G][kShell][sAzimuthal][2] = 5.328461143e-1;
207210 exponents[STO4G][kShell][sAzimuthal][3] = 8.801862774e-2; coefficients[STO4G][kShell][sAzimuthal][3] = 2.916254405e-1;
208- }
209-
210- //STO-4G, l-shell
211- {
212211 // 2s
213212 exponents[STO4G][lShell][sAzimuthal][0] = 1.161525551e01; coefficients[STO4G][lShell][sAzimuthal][0] =-1.198411747e-2;
214213 exponents[STO4G][lShell][sAzimuthal][1] = 2.000243111e00; coefficients[STO4G][lShell][sAzimuthal][1] =-5.472052539e-2;
@@ -219,10 +218,6 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
219218 exponents[STO4G][lShell][pAzimuthal][1] = 4.662622228e-1; coefficients[STO4G][lShell][pAzimuthal][1] = 2.857455515e-1;
220219 exponents[STO4G][lShell][pAzimuthal][2] = 1.643718620e-1; coefficients[STO4G][lShell][pAzimuthal][2] = 5.517873105e-1;
221220 exponents[STO4G][lShell][pAzimuthal][3] = 6.543927065e-2; coefficients[STO4G][lShell][pAzimuthal][3] = 2.632314924e-1;
222- }
223-
224- //STO-4G, m-shell
225- {
226221 // 3s
227222 exponents[STO4G][mShell][sAzimuthal][0] = 1.513265591e00; coefficients[STO4G][mShell][sAzimuthal][0] =-3.295496352e-2;
228223 exponents[STO4G][mShell][sAzimuthal][1] = 4.262497508e-1; coefficients[STO4G][mShell][sAzimuthal][1] =-1.724516959e-1;
@@ -238,9 +233,24 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
238233 exponents[STO4G][mShell][dAzimuthal][1] = 2.920461109e-1; coefficients[STO4G][mShell][dAzimuthal][1] = 3.045581349e-1;
239234 exponents[STO4G][mShell][dAzimuthal][2] = 1.187568890e-1; coefficients[STO4G][mShell][dAzimuthal][2] = 5.601358038e-1;
240235 exponents[STO4G][mShell][dAzimuthal][3] = 5.286755896e-2; coefficients[STO4G][mShell][dAzimuthal][3] = 2.432423313e-1;
236+ // 4s
237+ exponents[STO4G][nShell][sAzimuthal][0] = 3.242212833e-1; coefficients[STO4G][nShell][sAzimuthal][0] =-1.120682822e-1;
238+ exponents[STO4G][nShell][sAzimuthal][1] = 1.663217177e-1; coefficients[STO4G][nShell][sAzimuthal][1] =-2.845426863e-1;
239+ exponents[STO4G][nShell][sAzimuthal][2] = 5.081097451e-2; coefficients[STO4G][nShell][sAzimuthal][2] = 8.909873788e-1;
240+ exponents[STO4G][nShell][sAzimuthal][3] = 2.829066600e-2; coefficients[STO4G][nShell][sAzimuthal][3] = 3.517811205e-1;
241+ // 4p
242+ exponents[STO4G][nShell][pAzimuthal][0] = 1.492607880e00; coefficients[STO4G][nShell][pAzimuthal][0] =-6.035216774e-3;
243+ exponents[STO4G][nShell][pAzimuthal][1] = 4.327619272e-1; coefficients[STO4G][nShell][pAzimuthal][1] =-6.013310874e-2;
244+ exponents[STO4G][nShell][pAzimuthal][2] = 7.553156064e-2; coefficients[STO4G][nShell][pAzimuthal][2] = 6.451518200e-1;
245+ exponents[STO4G][nShell][pAzimuthal][3] = 3.706272183e-2; coefficients[STO4G][nShell][pAzimuthal][3] = 4.117923820e-1;
246+ // 4d
247+ exponents[STO4G][nShell][dAzimuthal][0] = 1.995825422e00; coefficients[STO4G][nShell][dAzimuthal][0] =-2.816702620e-3;
248+ exponents[STO4G][nShell][dAzimuthal][1] = 1.823461280e-1; coefficients[STO4G][nShell][dAzimuthal][1] = 2.177095871e-1;
249+ exponents[STO4G][nShell][dAzimuthal][2] = 8.197240896e-2; coefficients[STO4G][nShell][dAzimuthal][2] = 6.058047348e-1;
250+ exponents[STO4G][nShell][dAzimuthal][3] = 4.000634951e-2; coefficients[STO4G][nShell][dAzimuthal][3] = 2.717811257e-1;
241251 }
242252
243- //STO-5G, k-shell
253+ //STO-5G,
244254 {
245255 // 1s
246256 exponents[STO5G][kShell][sAzimuthal][0] = 1.130563696e01; coefficients[STO5G][kShell][sAzimuthal][0] = 2.214055312e-2;
@@ -248,10 +258,6 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
248258 exponents[STO5G][kShell][sAzimuthal][2] = 5.786484833e-1; coefficients[STO5G][kShell][sAzimuthal][2] = 3.318161484e-1;
249259 exponents[STO5G][kShell][sAzimuthal][3] = 1.975724573e-1; coefficients[STO5G][kShell][sAzimuthal][3] = 4.825700713e-1;
250260 exponents[STO5G][kShell][sAzimuthal][4] = 7.445271746e-2; coefficients[STO5G][kShell][sAzimuthal][4] = 1.935721966e-1;
251- }
252-
253- //STO-5G, l-shell
254- {
255261 // 2s
256262 exponents[STO5G][lShell][sAzimuthal][0] = 8.984956862e00; coefficients[STO5G][lShell][sAzimuthal][0] =-1.596349096e-2;
257263 exponents[STO5G][lShell][sAzimuthal][1] = 1.673710636e00; coefficients[STO5G][lShell][sAzimuthal][1] =-5.685884883e-2;
@@ -264,10 +270,6 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
264270 exponents[STO5G][lShell][pAzimuthal][2] = 3.079819284e-1; coefficients[STO5G][lShell][pAzimuthal][2] = 3.667738986e-1;
265271 exponents[STO5G][lShell][pAzimuthal][3] = 1.273309895e-1; coefficients[STO5G][lShell][pAzimuthal][3] = 4.834930290e-1;
266272 exponents[STO5G][lShell][pAzimuthal][4] = 5.606243164e-2; coefficients[STO5G][lShell][pAzimuthal][4] = 1.653444074e-1;
267- }
268-
269- //STO-5G, m-shell
270- {
271273 // 3s
272274 exponents[STO5G][mShell][sAzimuthal][0] = 4.275877914e00; coefficients[STO5G][mShell][sAzimuthal][0] =-3.920358850e-3;
273275 exponents[STO5G][mShell][sAzimuthal][1] = 1.132409433e00; coefficients[STO5G][mShell][sAzimuthal][1] =-4.168430506e-2;
@@ -286,9 +288,27 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
286288 exponents[STO5G][mShell][dAzimuthal][2] = 2.029756928e-1; coefficients[STO5G][mShell][dAzimuthal][2] = 3.911240346e-1;
287289 exponents[STO5G][mShell][dAzimuthal][3] = 9.424112917e-2; coefficients[STO5G][mShell][dAzimuthal][3] = 4.779609701e-1;
288290 exponents[STO5G][mShell][dAzimuthal][4] = 4.569058269e-2; coefficients[STO5G][mShell][dAzimuthal][4] = 1.463662294e-1;
291+ // 4s
292+ exponents[STO5G][nShell][sAzimuthal][0] = 2.980263783e00; coefficients[STO5G][nShell][sAzimuthal][0] = 1.513948997e-3;
293+ exponents[STO5G][nShell][sAzimuthal][1] = 3.792228833e-1; coefficients[STO5G][nShell][sAzimuthal][1] =-7.316801518e-2;
294+ exponents[STO5G][nShell][sAzimuthal][2] = 1.789717224e-1; coefficients[STO5G][nShell][sAzimuthal][2] =-3.143703799e-1;
295+ exponents[STO5G][nShell][sAzimuthal][3] = 5.002110360e-2; coefficients[STO5G][nShell][sAzimuthal][3] = 9.032615169e-1;
296+ exponents[STO5G][nShell][sAzimuthal][4] = 2.789361681e-2; coefficients[STO5G][nShell][sAzimuthal][4] = 3.294210848e-1;
297+ // 4p
298+ exponents[STO5G][nShell][pAzimuthal][0] = 1.091977298e00; coefficients[STO5G][nShell][pAzimuthal][0] =-1.143929558e-2;
299+ exponents[STO5G][nShell][pAzimuthal][1] = 3.719985051e-1; coefficients[STO5G][nShell][pAzimuthal][1] =-6.322651538e-2;
300+ exponents[STO5G][nShell][pAzimuthal][2] = 8.590019352e-2; coefficients[STO5G][nShell][pAzimuthal][2] = 4.398907721e-1;
301+ exponents[STO5G][nShell][pAzimuthal][3] = 4.786503860e-2; coefficients[STO5G][nShell][pAzimuthal][3] = 5.245859166e-1;
302+ exponents[STO5G][nShell][pAzimuthal][4] = 2.730479990e-2; coefficients[STO5G][nShell][pAzimuthal][4] = 1.017072253e-1;
303+ // 4d
304+ exponents[STO5G][nShell][dAzimuthal][0] = 1.522122079e00; coefficients[STO5G][nShell][dAzimuthal][0] =-3.673711876e-3;
305+ exponents[STO5G][nShell][dAzimuthal][1] = 2.173041823e-1; coefficients[STO5G][nShell][dAzimuthal][1] = 1.167122499e-1;
306+ exponents[STO5G][nShell][dAzimuthal][2] = 1.084876577e-1; coefficients[STO5G][nShell][dAzimuthal][2] = 4.216476416e-1;
307+ exponents[STO5G][nShell][dAzimuthal][3] = 5.836797641e-2; coefficients[STO5G][nShell][dAzimuthal][3] = 4.547673415e-1;
308+ exponents[STO5G][nShell][dAzimuthal][4] = 3.206682246e-2; coefficients[STO5G][nShell][dAzimuthal][4] = 1.037803318e-1;
289309 }
290310
291- //STO-6G, k-shell
311+ //STO-6G,
292312 {
293313 // 1s
294314 exponents[STO6G][kShell][sAzimuthal][0] = 2.310303149e01; coefficients[STO6G][kShell][sAzimuthal][0] = 9.163596280e-3;
@@ -297,10 +317,6 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
297317 exponents[STO6G][kShell][sAzimuthal][3] = 4.070988982e-1; coefficients[STO6G][kShell][sAzimuthal][3] = 3.705627997e-1;
298318 exponents[STO6G][kShell][sAzimuthal][4] = 1.580884151e-1; coefficients[STO6G][kShell][sAzimuthal][4] = 4.164915298e-1;
299319 exponents[STO6G][kShell][sAzimuthal][5] = 6.510953954e-2; coefficients[STO6G][kShell][sAzimuthal][5] = 1.303340841e-1;
300- }
301-
302- //STO-6G, l-shell
303- {
304320 // 2s
305321 exponents[STO6G][lShell][sAzimuthal][0] = 2.768496241e01; coefficients[STO6G][lShell][sAzimuthal][0] =-4.151277819e-3;
306322 exponents[STO6G][lShell][sAzimuthal][1] = 5.077140627e00; coefficients[STO6G][lShell][sAzimuthal][1] =-2.067024148e-2;
@@ -315,10 +331,6 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
315331 exponents[STO6G][lShell][pAzimuthal][3] = 2.288932733e-1; coefficients[STO6G][lShell][pAzimuthal][3] = 4.049863191e-1;
316332 exponents[STO6G][lShell][pAzimuthal][4] = 1.046655969e-1; coefficients[STO6G][lShell][pAzimuthal][4] = 4.012362861e-1;
317333 exponents[STO6G][lShell][pAzimuthal][5] = 4.948220127e-2; coefficients[STO6G][lShell][pAzimuthal][5] = 1.051855189e-1;
318- }
319-
320- //STO-6G, m-shell
321- {
322334 // 3s
323335 exponents[STO6G][mShell][sAzimuthal][0] = 3.273031938e00; coefficients[STO6G][mShell][sAzimuthal][0] =-6.775596947e-3;
324336 exponents[STO6G][mShell][sAzimuthal][1] = 9.200611311e-1; coefficients[STO6G][mShell][sAzimuthal][1] =-5.639325779e-2;
@@ -340,6 +352,27 @@ void GTOExpansionSTO::SetCoefficientsExponents(){
340352 exponents[STO6G][mShell][dAzimuthal][3] = 1.559114463e-1; coefficients[STO6G][mShell][dAzimuthal][3] = 4.266269092e-1;
341353 exponents[STO6G][mShell][dAzimuthal][4] = 7.877734732e-2; coefficients[STO6G][mShell][dAzimuthal][4] = 3.843100204e-1;
342354 exponents[STO6G][mShell][dAzimuthal][5] = 4.058484363e-2; coefficients[STO6G][mShell][dAzimuthal][5] = 8.902827546e-2;
355+ // 4s
356+ exponents[STO6G][nShell][sAzimuthal][0] = 3.232838646e00; coefficients[STO6G][nShell][sAzimuthal][0] = 1.374817488e-3;
357+ exponents[STO6G][nShell][sAzimuthal][1] = 3.605788802e-1; coefficients[STO6G][nShell][sAzimuthal][1] =-8.666390043e-2;
358+ exponents[STO6G][nShell][sAzimuthal][2] = 1.717905487e-1; coefficients[STO6G][nShell][sAzimuthal][2] =-3.130627309e-1;
359+ exponents[STO6G][nShell][sAzimuthal][3] = 5.277666487e-2; coefficients[STO6G][nShell][sAzimuthal][3] = 7.812787397e-1;
360+ exponents[STO6G][nShell][sAzimuthal][4] = 3.163400284e-2; coefficients[STO6G][nShell][sAzimuthal][4] = 4.389247988e-1;
361+ exponents[STO6G][nShell][sAzimuthal][5] = 1.874093091e-2; coefficients[STO6G][nShell][sAzimuthal][5] = 2.487178756e-2;
362+ // 4p
363+ exponents[STO6G][nShell][pAzimuthal][0] = 2.389722618e00; coefficients[STO6G][nShell][pAzimuthal][0] =-1.665913575e-3;
364+ exponents[STO6G][nShell][pAzimuthal][1] = 7.960947826e-1; coefficients[STO6G][nShell][pAzimuthal][1] =-1.657464971e-2;
365+ exponents[STO6G][nShell][pAzimuthal][2] = 3.415541380e-1; coefficients[STO6G][nShell][pAzimuthal][2] =-5.958513378e-2;
366+ exponents[STO6G][nShell][pAzimuthal][3] = 8.847434525e-2; coefficients[STO6G][nShell][pAzimuthal][3] = 4.053115554e-1;
367+ exponents[STO6G][nShell][pAzimuthal][4] = 4.958248334e-2; coefficients[STO6G][nShell][pAzimuthal][4] = 5.433958189e-1;
368+ exponents[STO6G][nShell][pAzimuthal][5] = 2.816929784e-2; coefficients[STO6G][nShell][pAzimuthal][5] = 1.204970491e-1;
369+ // 4d
370+ exponents[STO6G][nShell][dAzimuthal][0] = 4.634239420e00; coefficients[STO6G][nShell][dAzimuthal][0] =-4.749842876e-4;
371+ exponents[STO6G][nShell][dAzimuthal][1] = 1.341648295e00; coefficients[STO6G][nShell][dAzimuthal][1] =-3.566777891e-3;
372+ exponents[STO6G][nShell][dAzimuthal][2] = 2.209593028e-1; coefficients[STO6G][nShell][dAzimuthal][2] = 1.108670481e-1;
373+ exponents[STO6G][nShell][dAzimuthal][3] = 1.101467943e-1; coefficients[STO6G][nShell][dAzimuthal][3] = 4.159646930e-1;
374+ exponents[STO6G][nShell][dAzimuthal][4] = 5.904190370e-2; coefficients[STO6G][nShell][dAzimuthal][4] = 4.621672517e-1;
375+ exponents[STO6G][nShell][dAzimuthal][5] = 3.232628887e-2; coefficients[STO6G][nShell][dAzimuthal][5] = 1.081250196e-1;
343376 }
344377
345378 }