Skip to content

Commit

Permalink
Merge pull request merzlab#292 from Madu86/aug-cc-pvdz_update
Browse files Browse the repository at this point in the history
Support for aug-cc-pVDZ basis set
  • Loading branch information
agoetz authored Aug 17, 2023
2 parents f90b476 + 21cc989 commit 6e0b397
Show file tree
Hide file tree
Showing 34 changed files with 62,826 additions and 0 deletions.
3,721 changes: 3,721 additions & 0 deletions basis/AUG-CC-PVDZ.BAS

Large diffs are not rendered by default.

841 changes: 841 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/AL

Large diffs are not rendered by default.

841 changes: 841 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/AR

Large diffs are not rendered by default.

1,521 changes: 1,521 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/AS

Large diffs are not rendered by default.

625 changes: 625 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/B

Large diffs are not rendered by default.

625 changes: 625 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/BE

Large diffs are not rendered by default.

1,521 changes: 1,521 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/BR

Large diffs are not rendered by default.

625 changes: 625 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/C

Large diffs are not rendered by default.

841 changes: 841 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/CL

Large diffs are not rendered by default.

4,761 changes: 4,761 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/CO

Large diffs are not rendered by default.

4,761 changes: 4,761 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/CU

Large diffs are not rendered by default.

625 changes: 625 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/F

Large diffs are not rendered by default.

4,761 changes: 4,761 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/FE

Large diffs are not rendered by default.

1,521 changes: 1,521 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/GA

Large diffs are not rendered by default.

1,521 changes: 1,521 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/GE

Large diffs are not rendered by default.

81 changes: 81 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/H
Original file line number Diff line number Diff line change
@@ -0,0 +1,81 @@
1 1 1.0052994226268892
1 2 -1.2936811783055828E-002
1 3 1.6827684666478160E-002
1 4 -4.1968961669683357E-015
1 5 4.1086348248058012E-015
1 6 -4.4765661287508340E-015
1 7 5.7333153197471731E-015
1 8 -7.5322189404023792E-015
1 9 8.9575057915716096E-015
2 1 -1.2936811783055828E-002
2 2 1.6647885728700670E-004
2 3 -2.1654900458014021E-004
2 4 5.4008243278628508E-017
2 5 -5.2872441998356233E-017
2 6 5.7607208497866889E-017
2 7 -7.3779830680364150E-017
2 8 9.6929229787212494E-017
2 9 -1.1527069832427743E-016
3 1 1.6827684666478160E-002
3 2 -2.1654900458014021E-004
3 3 2.8167823920010481E-004
3 4 -7.0251751553930530E-017
3 5 6.8774346911371122E-017
3 6 -7.4933140821283723E-017
3 7 9.5969837565500343E-017
3 8 -1.2608164524432232E-016
3 9 1.4993949013204888E-016
4 1 -4.1968961669683357E-015
4 2 5.4008243278628508E-017
4 3 -7.0251751553930530E-017
4 4 1.7521085797789039E-029
4 5 -1.7152614792757036E-029
4 6 1.8688644202979506E-029
4 7 -2.3935285893820973E-029
4 8 3.1445298871392692E-029
4 9 -3.7395546914778481E-029
5 1 4.1086348248058012E-015
5 2 -5.2872441998356233E-017
5 3 6.8774346911371122E-017
5 4 -1.7152614792757036E-029
5 5 1.6791892787023149E-029
5 6 -1.8295619273381461E-029
5 7 2.3431923319674030E-029
5 8 -3.0783999622453689E-029
5 9 3.6609113076463016E-029
6 1 -4.4765661287508340E-015
6 2 5.7607208497866889E-017
6 3 -7.4933140821283723E-017
6 4 1.8688644202979506E-029
6 5 -1.8295619273381461E-029
6 6 1.9934005584838402E-029
6 7 -2.5530269478085707E-029
6 8 3.3540729681146153E-029
6 9 -3.9887486376803924E-029
7 1 5.7333153197471731E-015
7 2 -7.3779830680364150E-017
7 3 9.5969837565500343E-017
7 4 -2.3935285893820973E-029
7 5 2.3431923319674030E-029
7 6 -2.5530269478085707E-029
7 7 3.2697626016490281E-029
7 8 -4.2956939266766573E-029
7 9 5.1085481624316105E-029
8 1 -7.5322189404023792E-015
8 2 9.6929229787212494E-017
8 3 -1.2608164524432232E-016
8 4 3.1445298871392692E-029
8 5 -3.0783999622453689E-029
8 6 3.3540729681146153E-029
8 7 -4.2956939266766573E-029
8 8 5.6435247936288678E-029
8 9 -6.7114228122938784E-029
9 1 8.9575057915716096E-015
9 2 -1.1527069832427743E-016
9 3 1.4993949013204888E-016
9 4 -3.7395546914778481E-029
9 5 3.6609113076463016E-029
9 6 -3.9887486376803924E-029
9 7 5.1085481624316105E-029
9 8 -6.7114228122938784E-029
9 9 7.9813942194830411E-029
81 changes: 81 additions & 0 deletions basis/AUG-CC-PVDZ.SAD/HE
Original file line number Diff line number Diff line change
@@ -0,0 +1,81 @@
1 1 3.3629019906102604
1 2 -0.86128045009797916
1 3 -7.8915894854062585E-002
1 4 1.3663796715471096E-014
1 5 -6.8359639592084964E-015
1 6 -1.9478931803574113E-014
1 7 7.2846328044790360E-015
1 8 -3.1955234189613166E-014
1 9 -2.0198643597424811E-014
2 1 -0.86128045009797916
2 2 0.22058448797859959
2 3 2.0211328676711639E-002
2 4 -3.4994659428099032E-015
2 5 1.7507742218119860E-015
2 6 4.9887933689574128E-015
2 7 -1.8656838165841566E-015
2 8 8.1841274478599698E-015
2 9 5.1731203875500850E-015
3 1 -7.8915894854062585E-002
3 2 2.0211328676711639E-002
3 3 1.8518881840761960E-003
3 4 -3.2064292920702305E-016
3 5 1.6041687047000823E-016
3 6 4.5710441112241789E-016
3 7 -1.7094560532952115E-016
3 8 7.4988087918876149E-016
3 9 4.7399360397054005E-016
4 1 1.3663796715471096E-014
4 2 -3.4994659428099032E-015
4 3 -3.2064292920702305E-016
4 4 5.5517330330474097E-029
4 5 -2.7775184098053877E-029
4 6 -7.9144787787961219E-029
4 7 2.9598169100726917E-029
4 8 -1.2983721356771137E-028
4 9 -8.2069046559807970E-029
5 1 -6.8359639592084964E-015
5 2 1.7507742218119860E-015
5 3 1.6041687047000823E-016
5 4 -2.7775184098053877E-029
5 5 1.3895856430569781E-029
5 6 3.9595943070868070E-029
5 7 -1.4807891352923413E-029
5 8 6.4957239264835639E-029
5 9 4.1058942556882782E-029
6 1 -1.9478931803574113E-014
6 2 4.9887933689574128E-015
6 3 4.5710441112241789E-016
6 4 -7.9144787787961219E-029
6 5 3.9595943070868070E-029
6 6 1.1282778542690643E-028
6 7 -4.2194766903324519E-029
6 8 1.8509425171613730E-028
6 9 1.1699657089546589E-028
7 1 7.2846328044790360E-015
7 2 -1.8656838165841566E-015
7 3 -1.7094560532952115E-016
7 4 2.9598169100726917E-029
7 5 -1.4807891352923413E-029
7 6 -4.2194766903324519E-029
7 7 1.5779786400037882E-029
7 8 -6.9220615974664052E-029
7 9 -4.3753788295531030E-029
8 1 -3.1955234189613166E-014
8 2 8.1841274478599698E-015
8 3 7.4988087918876149E-016
8 4 -1.2983721356771137E-028
8 5 6.4957239264835639E-029
8 6 1.8509425171613730E-028
8 7 -6.9220615974664052E-029
8 8 3.0364756242203726E-028
8 9 1.9193315424310393E-028
9 1 -2.0198643597424811E-014
9 2 5.1731203875500850E-015
9 3 4.7399360397054005E-016
9 4 -8.2069046559807970E-029
9 5 4.1058942556882782E-029
9 6 1.1699657089546589E-028
9 7 -4.3753788295531030E-029
9 8 1.9193315424310393E-028
9 9 1.2131938555299786E-028
Loading

0 comments on commit 6e0b397

Please sign in to comment.