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059116c
Add OUTPUT files (O)-FrozenCore calculations using CFOUR with CCSD(T)…
JaafarMehrez Mar 25, 2024
9ada2a2
Add OUTPUT files (O)-AllElectron calculations using CFOUR with CCSD(T…
JaafarMehrez Mar 25, 2024
9a0d405
update summary.txt (O)-CFOUR FrozenCore and AllElectron Calculations
JaafarMehrez Mar 25, 2024
bcf161c
update summary.txt in the following folders:[(O), (O+)]. Create (O++)…
JaafarMehrez Mar 27, 2024
e6f7405
Total energies of O calculated with pyscf-mrcc, first time using Typst
JaafarMehrez Feb 25, 2025
e4f1f72
Total energies of O+ calculated with pyscf-mrcc
JaafarMehrez Feb 25, 2025
f5c7006
Addressed comments on PR #10
JaafarMehrez Mar 28, 2025
93c446f
Addressed comments on PR #10
JaafarMehrez Mar 28, 2025
9fc41c8
Update summary.txt with comprehensive summary of calculations done on…
JaafarMehrez Jul 31, 2025
18a75e1
Merge branch 'HPQC-LABS:master' into master
JaafarMehrez Jul 31, 2025
ba351d6
Output files for completed calculations
JaafarMehrez Jul 31, 2025
ee24d90
Update table.typ, added aCV5Z-CCSDTQ
JaafarMehrez Aug 5, 2025
ab7c321
Update table.typ, added aCV5Z-CCSDTQ
JaafarMehrez Aug 5, 2025
8d8943e
add aCV5Z-CCSDTQ-mrcc output file
JaafarMehrez Aug 5, 2025
937759c
Update table.typ (O+)
JaafarMehrez Aug 5, 2025
bc65f69
Clean up .DS_Store files
JaafarMehrez Aug 5, 2025
301639b
Update summary.txt (O+)
JaafarMehrez Aug 5, 2025
30b925e
Add calculation output files for (O+)
JaafarMehrez Aug 5, 2025
2ae3163
Update summary.txt with aCV7Z-CCDST(Q)-isp1 results for spincase1
JaafarMehrez Aug 5, 2025
3e7b0b7
Add output files for (O) 7Z and 8Z
JaafarMehrez Aug 6, 2025
d771c72
Add output files for (O)/aCV4Z/CCSDTQP calculation
JaafarMehrez Aug 10, 2025
38b15f5
Add output files for (O)/aCV3Z calculations
JaafarMehrez Aug 10, 2025
45e575b
Add output files for (O)/aCV6Z/CCSDTQ calculation
JaafarMehrez Aug 10, 2025
9da1f8e
Update table.typ
JaafarMehrez Aug 10, 2025
053458f
Update summary.txt
JaafarMehrez Aug 10, 2025
2812ee1
Update table.typ
JaafarMehrez Aug 10, 2025
0d0ca05
Update summary.txt
JaafarMehrez Aug 10, 2025
6a4ab16
Add output files for (O+)/aCV7Z/CCSDTpQ
JaafarMehrez Aug 10, 2025
b39f064
Add DBOC results for UHF-CC(n)/aCV(X)Z-NR/CFOUR-MRCC/ (6,2) and (6,3)
JaafarMehrez Sep 21, 2025
357c9bb
Updated GENBAS file, with uncontracted basis sets for Oxygen atom, an…
JaafarMehrez Sep 22, 2025
679bf7d
Add aCV8Z-FELLER-UNC basis set to GENBA
JaafarMehrez Oct 4, 2025
131d67e
Update GENBAS file with O:aCV8Zi-FELLER
JaafarMehrez Oct 22, 2025
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2,362 changes: 2,079 additions & 283 deletions GENBAS

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1,727 changes: 1,727 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt

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1,666 changes: 1,666 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt

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3,344 changes: 3,344 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt

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3,289 changes: 3,289 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt

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975 changes: 975 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt

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928 changes: 928 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt

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1,393 changes: 1,393 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt

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1,332 changes: 1,332 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt

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1,177 changes: 1,177 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt

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1,098 changes: 1,098 additions & 0 deletions O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt

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1,425 changes: 1,425 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt

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1,353 changes: 1,353 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt

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1,694 changes: 1,694 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt

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1,616 changes: 1,616 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt

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999 changes: 999 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt

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897 changes: 897 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt

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1,216 changes: 1,216 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt

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1,155 changes: 1,155 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt

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1,068 changes: 1,068 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt

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996 changes: 996 additions & 0 deletions O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt

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85 changes: 85 additions & 0 deletions O++/summary.txt
Original file line number Diff line number Diff line change
@@ -0,0 +1,85 @@
The following energies are obtained with CFOUR (2024.03.26)

aCVDZ-EMSL
ROHF-CCSD(T) -73.079258110737896
ROHF-CCSDT -73.079258110737896
CCSD -73.203108328381
CCSD(T) -73.203958966324
CCSDT -73.20412833314860

aCVTZ-EMSL
ROHF-CCSD(T) -73.094746923273519
ROHF-CCSDT -73.094746923273519
CCSD -73.251457547656
CCSD(T) -73.253194184384
CCSDT -73.25345015030007
E(X) [CCSDT] -00.169500372101829
E(CBS) [CCSDT] -73.264247295375349

aCVQZ-EMSL
ROHF-CCSD(T) -73.098992355517453
ROHF-CCSDT -73.098992355517453
CCSD -73.265508239799
CCSD(T) -73.267462703690
CCSDT -73.26770323738685
E(X) [CCSDT] -00.174472115840816
E(CBS) [CCSDT] -73.273464471358266

aCV5Z-EMSL
ROHF-CCSD(T) -73.100086500915666
ROHF-CCSDT -73.100086500915666
CCSD -73.269616504845
CCSD(T) -73.271644026960
CCSDT -73.27187238420218
E(X) [CCSDT] -00.174383758578652
E(CBS) [CCSDT] -73.274470259494322

aCV6Z-MOLP
ROHF-CCSD(T) -73.100234241937187
ROHF-CCSDT -73.100234241937187
CCSD -73.270891338389
CCSD(T) -73.272941881068
CCSDT -73.27316411860754

aVDZ-EMSL
ROHF-CCSD(T) -73.077702397495031
ROHF-CCSDT -73.077702397495031
CCSD -73.162337953188
CCSD(T) -73.163045875618
CCSDT -73.16321286550192

aVTZ-EMSL
ROHF-CCSD(T) -73.094366888389970
ROHF-CCSDT -73.094366888389970
CCSD -73.197040466137
CCSD(T) -73.198433351777
CCSDT -73.19868196773521
E(X) [CCSDT] -00.110316205139711
E(CBS) [CCSDT] -73.204683093529681

aVQZ-EMSL
ROHF-CCSD(T) -73.098929574515992
ROHF-CCSDT -73.098929574515992
CCSD -73.207830575935
CCSD(T) -73.209422120454
CCSDT -73.20965627212074
E(X) [CCSDT] -00.114417755450814
E(CBS) [CCSDT] -73.213347329966804

aV5Z-EMSL
ROHF-CCSD(T) -73.100065142939883
ROHF-CCSDT -73.100065142939883
CCSD -73.211095912538
CCSD(T) -73.212768393992
CCSDT -73.21298971543064
E(X) [CCSDT] -00.114781418744461
E(CBS) [CCSDT] -73.214846561684341

aV6Z-EMSL
ROHF-CCSD(T) -73.100227013614173
ROHF-CCSDT -73.100227013614173
CCSD -73.212024931335
CCSD(T) -73.213722808599
CCSDT -73.21393661128820
E(X) [CCSDT] -00.114588754968422
E(CBS) [CCSDT] -73.214815768582592
1,733 changes: 1,733 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt

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1,714 changes: 1,714 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt

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2,190 changes: 2,190 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt

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2,165 changes: 2,165 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt

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963 changes: 963 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt

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938 changes: 938 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt

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1,361 changes: 1,361 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt

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1,336 changes: 1,336 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt

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1,127 changes: 1,127 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt

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1,102 changes: 1,102 additions & 0 deletions O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt

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