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basis_input [2022/12/01 05:02] – kirkbasis_input [2022/12/01 05:11] (current) – add VXZ-PP-F12 basis sets kirk
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 |wcvxz-pp       |cc-pwCVXZ-PP   |ECP60MDF       |72-86, 90-92  | |wcvxz-pp       |cc-pwCVXZ-PP   |ECP60MDF       |72-86, 90-92  |
 |wcvxz-pp       |cc-pwCVXZ-PP   |ECP78MDF       |87-88  | |wcvxz-pp       |cc-pwCVXZ-PP   |ECP78MDF       |87-88  |
 +
 +|vxz-pp-f12     |cc-pVXZ-PP-F12 |ECP10MDF       |29-36  |
 +|vxz-pp-f12     |cc-pVXZ-PP-F12 |ECP28MDF       |47-54  |
 +|vxz-pp-f12     |cc-pVXZ-PP-F12 |ECP60MDF       |79-86  |
  
  
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 In addition, many density fitting and resolution of the identity (RI) basis sets are available. For the correlation consistent basis sets of Dunning, the appropriate VXZ/JKFIT, VXZ/MP2FIT, AVXZ/MP2FIT sets of Weigend are chosen automatically in density fitted calculations (augmented versions AVXZ/JKFIT for Fock-matrix fitting are also available). For the def2 family of orbital basis sets, the appropriate auxiliary sets (e.g., TZVPP/JFIT, TZVPP/JKFIT, TZVPP/MP2FIT) are used. In principle these JKFIT sets are universal and also applicable in combination with the AVXZ basis sets. Initial results indicate that they also work well with the cc-pVXZ-PP and aug-cc-pVXZ-PP series of basis sets. In addition, many density fitting and resolution of the identity (RI) basis sets are available. For the correlation consistent basis sets of Dunning, the appropriate VXZ/JKFIT, VXZ/MP2FIT, AVXZ/MP2FIT sets of Weigend are chosen automatically in density fitted calculations (augmented versions AVXZ/JKFIT for Fock-matrix fitting are also available). For the def2 family of orbital basis sets, the appropriate auxiliary sets (e.g., TZVPP/JFIT, TZVPP/JKFIT, TZVPP/MP2FIT) are used. In principle these JKFIT sets are universal and also applicable in combination with the AVXZ basis sets. Initial results indicate that they also work well with the cc-pVXZ-PP and aug-cc-pVXZ-PP series of basis sets.
  
-For explicitly correlated F12 calculations that use the cc-pVXZ-F12 orbital basis sets, the corresponding VXZ-F12/OPTRI basis sets are used by default to construct the complementary auxiliary orbital basis (CABS). For other orbital basis sets, appropriate JKFIT sets are utilized by default.+For explicitly correlated F12 calculations that use the cc-pVXZ-F12 or cc-pVXZ-PP-F12 orbital basis sets, the corresponding VXZ-F12/OPTRI or VXZ-PP-F12/OPTRI basis sets are used by default to construct the complementary auxiliary orbital basis (CABS). For other orbital basis sets, appropriate JKFIT sets are utilized by default.
  
 Example: Example: