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Dunnings Correlation-consistent Basis Sets

Within Dunning's hierarchy of correlation-consistent basis sets, the following variants are available

valence-polarized sets [dunning1]

1) cc-pVDZ for H, B to Ne, and Al to Ar

2) cc-pVTZ for H, B to Ne, and Al to Ar

3) cc-pVQZ for H, B to Ne, and Al to Ar

4) cc-pV5Z for H, B to Ne, and Al to Ar

5) cc-pV6Z for H, C to F

(keyword is cc-pVXZ or PVXZ, where X = D, T, Q, 5, and 6, respectively)

core-valence polarized sets [dunning2]

1) cc-pCVDZ for H, B to Ne, and Al to Ar

2) cc-pCVTZ for H, B to Ne, and Al to Ar

3) cc-pCVQZ for H, B to Ne, and Al to Ar

4) cc-pCV5Z for H, B to Ne

(keyword is PCVXZ, where X = D, T, Q, and 5, respectively)

weighthed versions of core-valence sets [dunnning3]

1) cc-pwCVDZ for H, B to Ne, and Al to Ar

2) cc-pwCVTZ for H, B to Ne, and Al to Ar

3) cc-pwCVQZ for H, B to Ne, Si, and S

(keyword is PwCVXZ, where X = D, T, and Q, respectively)

valence polarized sets with additional diffuse functions [dunning4]

1) aug-cc-pVDZ

2) aug-cc-pVTZ

3) aug-cc-pVQZ

4) aug-cc-pV5Z

5) aug-cc-pV6Z

(keyword is AUG-PVXZ, where X = D, T, Q, 5, and 6, respectively)

6) aug-cc-pCVDZ

7) aug-cc-pCVTZ

8) aug-cc-pCVQZ

9) aug-cc-pCV5Z

(keyword is AUG-PCVXZ, where X = D, T, Q, and 5, respectively)

for all the sets with diffuse functions, the corresponding sets with double and triple augmentation are automatically generated by CFOUR from the singly augmented sets if requested.

 Dunning's cc-pVXZ sets recontracted for DK treatment of relativistic effects

   cc-pvXZ-DK
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Page last modified on October 14, 2011, at 10:58 PM
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CFOUR is partially supported by the U.S. National Science Foundation.