Repository navigation
Commit a844c55
ctest verify failed: the new Gaussian 16 and ORCA basis keywords were
flagged as unknown.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01PFPK14wBcLD1s4dYUowpP4
1 parent 8a6364b commit a844c55
2 files changed
Lines changed: 80 additions & 0 deletions
| Original file line number | Diff line number | Diff line change | |
|---|---|---|---|
| |||
105 | 105 | | |
106 | 106 | | |
107 | 107 | | |
| 108 | + | |
108 | 109 | | |
| 110 | + | |
109 | 111 | | |
110 | 112 | | |
111 | 113 | | |
| |||
141 | 143 | | |
142 | 144 | | |
143 | 145 | | |
| 146 | + | |
144 | 147 | | |
145 | 148 | | |
146 | 149 | | |
| |||
246 | 249 | | |
247 | 250 | | |
248 | 251 | | |
| 252 | + | |
249 | 253 | | |
250 | 254 | | |
251 | 255 | | |
| |||
255 | 259 | | |
256 | 260 | | |
257 | 261 | | |
| 262 | + | |
| 263 | + | |
| 264 | + | |
258 | 265 | | |
259 | 266 | | |
260 | 267 | | |
| |||
311 | 318 | | |
312 | 319 | | |
313 | 320 | | |
| 321 | + | |
314 | 322 | | |
| 323 | + | |
315 | 324 | | |
| 325 | + | |
316 | 326 | | |
| 327 | + | |
317 | 328 | | |
318 | 329 | | |
| 330 | + | |
319 | 331 | | |
| 332 | + | |
320 | 333 | | |
321 | 334 | | |
| 335 | + | |
322 | 336 | | |
323 | 337 | | |
324 | 338 | | |
| |||
331 | 345 | | |
332 | 346 | | |
333 | 347 | | |
| 348 | + | |
334 | 349 | | |
335 | 350 | | |
336 | 351 | | |
| |||
345 | 360 | | |
346 | 361 | | |
347 | 362 | | |
| 363 | + | |
348 | 364 | | |
349 | 365 | | |
350 | 366 | | |
| |||
355 | 371 | | |
356 | 372 | | |
357 | 373 | | |
| 374 | + | |
| 375 | + | |
358 | 376 | | |
359 | 377 | | |
360 | 378 | | |
| |||
495 | 513 | | |
496 | 514 | | |
497 | 515 | | |
| 516 | + | |
498 | 517 | | |
499 | 518 | | |
500 | 519 | | |
| |||
649 | 668 | | |
650 | 669 | | |
651 | 670 | | |
| 671 | + | |
652 | 672 | | |
653 | 673 | | |
654 | 674 | | |
| |||
709 | 729 | | |
710 | 730 | | |
711 | 731 | | |
| 732 | + | |
712 | 733 | | |
713 | 734 | | |
714 | 735 | | |
| |||
741 | 762 | | |
742 | 763 | | |
743 | 764 | | |
| 765 | + | |
744 | 766 | | |
745 | 767 | | |
746 | 768 | | |
| |||
750 | 772 | | |
751 | 773 | | |
752 | 774 | | |
| 775 | + | |
753 | 776 | | |
754 | 777 | | |
755 | 778 | | |
| |||
794 | 817 | | |
795 | 818 | | |
796 | 819 | | |
| 820 | + | |
| 821 | + | |
797 | 822 | | |
798 | 823 | | |
799 | 824 | | |
| 825 | + | |
800 | 826 | | |
801 | 827 | | |
802 | 828 | | |
| |||
816 | 842 | | |
817 | 843 | | |
818 | 844 | | |
| 845 | + | |
819 | 846 | | |
820 | 847 | | |
821 | 848 | | |
| |||
| Original file line number | Diff line number | Diff line change | |
|---|---|---|---|
| |||
84 | 84 | | |
85 | 85 | | |
86 | 86 | | |
| 87 | + | |
87 | 88 | | |
88 | 89 | | |
| 90 | + | |
89 | 91 | | |
90 | 92 | | |
91 | 93 | | |
| |||
115 | 117 | | |
116 | 118 | | |
117 | 119 | | |
| 120 | + | |
118 | 121 | | |
119 | 122 | | |
120 | 123 | | |
| |||
125 | 128 | | |
126 | 129 | | |
127 | 130 | | |
| 131 | + | |
| 132 | + | |
| 133 | + | |
128 | 134 | | |
129 | 135 | | |
130 | 136 | | |
131 | 137 | | |
132 | 138 | | |
| 139 | + | |
| 140 | + | |
| 141 | + | |
| 142 | + | |
133 | 143 | | |
| 144 | + | |
| 145 | + | |
| 146 | + | |
| 147 | + | |
| 148 | + | |
| 149 | + | |
| 150 | + | |
| 151 | + | |
| 152 | + | |
| 153 | + | |
134 | 154 | | |
135 | 155 | | |
136 | 156 | | |
| |||
164 | 184 | | |
165 | 185 | | |
166 | 186 | | |
| 187 | + | |
| 188 | + | |
| 189 | + | |
167 | 190 | | |
168 | 191 | | |
169 | 192 | | |
170 | 193 | | |
171 | 194 | | |
| 195 | + | |
172 | 196 | | |
| 197 | + | |
| 198 | + | |
| 199 | + | |
| 200 | + | |
173 | 201 | | |
174 | 202 | | |
175 | 203 | | |
| |||
214 | 242 | | |
215 | 243 | | |
216 | 244 | | |
| 245 | + | |
217 | 246 | | |
218 | 247 | | |
219 | 248 | | |
220 | 249 | | |
221 | 250 | | |
222 | 251 | | |
223 | 252 | | |
| 253 | + | |
224 | 254 | | |
225 | 255 | | |
226 | 256 | | |
| |||
272 | 302 | | |
273 | 303 | | |
274 | 304 | | |
| 305 | + | |
275 | 306 | | |
276 | 307 | | |
277 | 308 | | |
278 | 309 | | |
| 310 | + | |
| 311 | + | |
279 | 312 | | |
280 | 313 | | |
281 | 314 | | |
| |||
306 | 339 | | |
307 | 340 | | |
308 | 341 | | |
| 342 | + | |
| 343 | + | |
309 | 344 | | |
310 | 345 | | |
311 | 346 | | |
| |||
340 | 375 | | |
341 | 376 | | |
342 | 377 | | |
| 378 | + | |
| 379 | + | |
| 380 | + | |
| 381 | + | |
| 382 | + | |
| 383 | + | |
| 384 | + | |
| 385 | + | |
| 386 | + | |
| 387 | + | |
| 388 | + | |
| 389 | + | |
343 | 390 | | |
344 | 391 | | |
345 | 392 | | |
346 | 393 | | |
347 | 394 | | |
348 | 395 | | |
349 | 396 | | |
| 397 | + | |
350 | 398 | | |
351 | 399 | | |
352 | 400 | | |
| |||
385 | 433 | | |
386 | 434 | | |
387 | 435 | | |
| 436 | + | |
| 437 | + | |
388 | 438 | | |
389 | 439 | | |
390 | 440 | | |
| |||
409 | 459 | | |
410 | 460 | | |
411 | 461 | | |
| 462 | + | |
412 | 463 | | |
| 464 | + | |
413 | 465 | | |
414 | 466 | | |
415 | 467 | | |
| |||
420 | 472 | | |
421 | 473 | | |
422 | 474 | | |
| 475 | + | |
423 | 476 | | |
424 | 477 | | |
425 | 478 | | |
| |||
0 commit comments