| .. |
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acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC2_aug-cc-pVTZ.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3_aug-cc-pVDZ.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CCSD_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CCSDT_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_exFCI_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_exFCI_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_exp.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_TBE_CBS.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetone_ADC(2)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC2_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3_6-31+G(d).dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3_aug-cc-pVDZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3(FC)_6-31+G(d).dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3(FC)_aug-cc-pVDZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3(FC)_aug-cc-pVQZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3(FC)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CC3(Full)_aug-cc-pVQZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSD_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSDR(3)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSDT_6-31+G(d).dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSDT_aug-cc-pVDZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSDT_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSDT-3_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CCSDTQ_6-31+G(d).dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_CIS(D)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_exp.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_FCI_6-31+G(d).dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_NEVPT2_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_TBE_CBS.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetone_TBE(FC)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_ADC(3)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC2_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(FC)_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(FC)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(FC)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(Full)_aug-cc-pV5Z.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(Full)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSD_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDR(3)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDT_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDT_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDT_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDTQ_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDTQ_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CCSDTQ_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_CIS(D∞)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_exFCI_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_exFCI_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_exp.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_TBE_CBS.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acetylene_TBE(FC)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_ADC(2)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CASPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CASPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CASPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CASPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CC2_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CC3_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CC3_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_CC3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3(FC)_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3(FC)_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3(FC)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3(FC)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CC3(Full)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CCSD_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CCSDR(3)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CCSDT_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CCSDT_aug-cc-pVDZ.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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acrolein_CCSDT_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CCSDT-3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_CIS(D)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_exFCI_6-31+G(d)_double.dat
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Fix generated files for QUEST#2
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2020-04-09 15:08:49 +02:00 |
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acrolein_exp.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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acrolein_FCI_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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acrolein_MS-CASPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_NEVPT2_aug-cc-pVTZ.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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acrolein_PC-NEVPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_SC-NEVPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
acrolein_TBE_CBS_double.dat
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Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
acrolein_TBE_CBS.dat
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Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
acrolein_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
acrolein_XMS-CASPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
allyl_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
allyl_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
allyl_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
allyl_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
allyl_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
ammonia_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(Full)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDT_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDTQ_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDTQ_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CCSDTQP_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_exFCI_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ammonia_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
bef_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bef_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bef_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bef_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bef_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
beh_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
beh_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
beh_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
beh_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
beh_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
benzene_ADC(2)_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CASPT2_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CC2_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CC3_6-31+G(d).dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CC3_aug-cc-pVDZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CC3_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3(FC)_6-31+G(d).dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CCSD_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CCSDT_6-31+G(d).dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_CCSDT_aug-cc-pVDZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CCSDT_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_CIS(D)_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
benzene_exp.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_MS-CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_NEVPT2_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
benzene_TBE_CBS.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
benzene_XMS-CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDT_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDT_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDTQ_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDTQ_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDTQ_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_CCSDTQ_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
beryllium_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
beryllium_exFCI_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_exFCI_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
beryllium_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
bh2_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bh2_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bh2_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bh2_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
bh2_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
butadiene_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3(FC)_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CCSDTQ_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
butadiene_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
butadiene_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_FCI_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
butadiene_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
butadiene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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carbon_dimer_CASPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CC3_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CC3_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CC3_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CC3_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDT_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDTQ_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDTQP_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_exFCI_6-31+G(d)_double.dat
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Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
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carbon_dimer_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
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carbon_dimer_exFCI_aug-cc-pVQZ_double.dat
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Fix generated files for QUEST#2
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2020-04-09 15:08:49 +02:00 |
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carbon_dimer_exFCI_aug-cc-pVTZ_double.dat
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Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
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carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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carbon_dimer_TBE_CBS_double.dat
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Add the best %T1 to TBE
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2020-04-02 17:13:15 +02:00 |
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carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
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Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
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carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC2_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3_6-31+G(d).dat
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Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
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carbon_monoxide_CC3_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSD_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDT_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDTQ_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_exFCI_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_exFCI_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_exFCI_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_exp.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
carbon_monoxide_TBE_CBS.dat
|
Carbon monoxide Denis fix
|
2020-06-24 15:17:18 +02:00 |
|
carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
|
Carbon monoxide Denis fix
|
2020-06-24 15:17:18 +02:00 |
|
carbon_trimer_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CCSDTQ_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
carbon_trimer_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
carbon_trimer_exFCI_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_exFCI_aug-cc-pVTZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
carbon_trimer_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(FC)_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CCSDT_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CCSDT_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CCSDT_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_FCI_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_FCI_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_TBE_CBS.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_ADC(2.5)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_ADC(2)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_ADC(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3(FC)_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3(FC)_aug-cc-pV5Z.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3(FC)_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3(FC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
ccl2_CC3(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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ccl2_CC3(Full)_aug-cc-pCVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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ccl2_CC3(Full)_aug-cc-pVQZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CC3(SC)_aug-cc-pVQZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSD_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSDR(3)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSDT_6-31+G(d).dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSDT_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSDT_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSDT-3_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CCSDTQ_6-31+G(d).dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_CIS(D)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_EOM-MP2_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_FCI_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_FCI_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_STEOM-CCSD_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_TBE_CBS.dat
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2020-05-13 16:25:11 +02:00 |
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ccl2_TBE(FC)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cclf_ADC(2.5)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_ADC(2)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_ADC(3)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC2_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3_6-31+G(d).dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3_aug-cc-pVDZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(FC)_6-31+G(d).dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(FC)_aug-cc-pV5Z.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(FC)_aug-cc-pVDZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(FC)_aug-cc-pVQZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(Full)_aug-cc-pCVQZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(Full)_aug-cc-pVQZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_CC3(SC)_aug-cc-pVQZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSDR(3)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSDT_6-31+G(d).dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSDT_aug-cc-pVDZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSDT_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSDT-3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CCSDTQ_6-31+G(d).dat
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2020-06-05 16:09:47 +02:00 |
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cclf_CIS(D)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_EOM-MP2_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_FCI_aug-cc-pVDZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_FCI_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_STEOM-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cclf_TBE_CBS.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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cclf_TBE(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cf2_ADC(2.5)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_ADC(2)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_ADC(3)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC2_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3_6-31+G(d).dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(FC)_6-31+G(d).dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(FC)_aug-cc-pV5Z.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(FC)_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(FC)_aug-cc-pVQZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(FC)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(Full)_aug-cc-pCVQZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CC3(Full)_aug-cc-pVQZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSD_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDR(3)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDT_6-31+G(d).dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDT_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDT_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDT-3_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDTQ_6-31+G(d).dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CCSDTQ_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_CIS(D)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_EOM-MP2_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_FCI_aug-cc-pVDZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_FCI_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_STEOM-CCSD_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_TBE_CBS.dat
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2020-05-13 16:25:11 +02:00 |
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cf2_TBE(FC)_aug-cc-pVTZ.dat
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2020-05-13 16:25:11 +02:00 |
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ch3_RO-CC3_aug-cc-pVTZ.dat
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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ch3_RO-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch3_TBE(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch3_U-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch3_U-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch_RO-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch_RO-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch_TBE(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch_U-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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ch_U-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cn_RO-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cn_RO-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cn_TBE(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cn_U-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cn_U-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cno_RO-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cno_RO-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cno_TBE(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cno_U-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cno_U-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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co+_RO-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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co+_RO-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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co+_TBE(FC)_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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co+_U-CC3_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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co+_U-CCSD_aug-cc-pVTZ.dat
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2020-06-05 16:09:47 +02:00 |
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cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC2_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3_6-31+G(d).dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3_aug-cc-pV5Z.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3_aug-cc-pVDZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3_aug-cc-pVQZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(FC)_6-31+G(d).dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSD_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDT_6-31+G(d).dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDTQ_6-31+G(d).dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_exp.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_FCI_6-31+G(d).dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_FCI_aug-cc-pVDZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_TBE_CBS.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3(FC)_6-31+G(d).dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_FCI_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
cyanogen_ADC(2)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC2_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3_aug-cc-pV5Z.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(FC)_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(FC)_aug-cc-pV5Z.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(FC)_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(FC)_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(FC)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSD_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDT_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDT_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDT_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDTQ_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_CIS(D)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_exp.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_FCI_6-31+G(d).dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_FCI_aug-cc-pVDZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_TBE_CBS.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyanogen_TBE(FC)_aug-cc-pVTZ.dat
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_FCI_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_CC2_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3_aug-cc-pVDZ.dat
|
Fix missing QUEST#3 DOI
|
2020-08-07 11:49:05 +02:00 |
|
cyclopropenone_CC3_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CCSD_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CCSDT_aug-cc-pVDZ.dat
|
Fix missing QUEST#3 DOI
|
2020-08-07 11:49:05 +02:00 |
|
cyclopropenone_CCSDT_aug-cc-pVTZ.dat
|
Fix missing QUEST#3 DOI
|
2020-08-07 11:49:05 +02:00 |
|
cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_exp.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_FCI_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
cyclopropenone_TBE_CBS.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
diacetylene_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3_aug-cc-pV5Z.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(FC)_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDTQ_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_FCI_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_FCI_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diacetylene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3(FC)_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CCSDT_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CCSDT_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CCSDT_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_TBE_CBS.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
dinitrogen_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDT_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDTQ_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_exFCI_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_exFCI_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_exFCI_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
dinitrogen_TBE_CBS.dat
|
Fix f value for dinitrogen
|
2020-06-15 17:00:23 +02:00 |
|
dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
|
Fix f value for dinitrogen
|
2020-06-15 17:00:23 +02:00 |
|
ethylene_ADC(2)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_ADC(3)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CC2_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CC3_6-31+G(d).dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CC3_aug-cc-pVDZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(Full)_aug-cc-pV5Z.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSD_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CCSDT_6-31+G(d).dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CCSDT_aug-cc-pVDZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDT_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDTQ_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CCSDTQ_6-31+G(d).dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDTQ_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CCSDTQP_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_CIS(D)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
ethylene_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
ethylene_exFCI_aug-cc-pVDZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_exFCI_aug-cc-pVTZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
ethylene_exFCI_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_exp.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_MS-CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
ethylene_TBE_CBS.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
ethylene_XMS-CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
f2bo_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bo_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bo_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bo_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bo_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bs_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bs_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bs_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bs_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
f2bs_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDTQ_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CCSDTQP_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_MS-CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
formaldehyde_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
formamide_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_exFCI_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_exFCI_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formamide_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
formylfluoride_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
furan_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
furan_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
glyoxal_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
glyoxal_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
glyoxal_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(FC)_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSDT_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CCSDTQ_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_exFCI_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_exFCI_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_FCI_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
glyoxal_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
glyoxal_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
h2bo_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2bo_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2bo_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2bo_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2bo_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2po_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2po_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2po_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2po_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2po_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2ps_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2ps_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2ps_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2ps_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
h2ps_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CC3(SC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CCSDTQP_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_FCI_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hccl_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CCSDTQP_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_FCI_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcf_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hco_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hco_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hco_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hco_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hco_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CC3(SC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDTQ_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CCSDTQP_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_FCI_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hcp_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hexatriene_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
hexatriene_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
hoc_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hoc_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hoc_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hoc_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hoc_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CC3(SC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CCSDTQP_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_FCI_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hpo_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CC3(SC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CCSDTQP_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_FCI_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hps_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(FC)_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(FC)_aug-cc-pV5Z.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CC3(SC)_aug-cc-pVQZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDT_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDT_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDT_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDTQ_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CCSDTQP_6-31+G(d).dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_EOM-MP2_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_FCI_aug-cc-pVDZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_FCI_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_TBE_CBS.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hsif_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC2_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3_6-31+G(d).dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3_aug-cc-pVDZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3_aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDT_6-31+G(d).dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDTQ_6-31+G(d).dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_TBE_CBS.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
imidazole_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3(FC)_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
imidazole_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
isobutene_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_FCI_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
isobutene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
ketene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methanimine_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(Full)_aug-cc-pV5Z.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDTQ_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CCSDTQ_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_exFCI_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_exFCI_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methanimine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_FCI_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
nco_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nco_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nco_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nco_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nco_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nh2_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nh2_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nh2_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nh2_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nh2_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nitromethyl_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nitromethyl_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nitromethyl_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nitromethyl_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nitromethyl_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_exFCI_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
nitrosomethane_exFCI_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
nitrosomethane_exFCI_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
nitrosomethane_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitroxyl_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CC3_6-31+G(d)_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
nitroxyl_CC3_aug-cc-pVDZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
nitroxyl_CC3_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CC3_aug-cc-pVTZ_double.dat
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
nitroxyl_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CCSDTQ_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_CCSDTQP_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_exFCI_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_exFCI_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_exFCI_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_exFCI_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
nitroxyl_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
no_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
no_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
no_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
no_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
no_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
oh_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
oh_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
oh_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
oh_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
oh_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
ph2_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
ph2_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
ph2_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
ph2_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
ph2_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
propynal_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3(FC)_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_FCI_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
propynal_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
pyrazine_ADC(2)_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CASPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CC2_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CC3_6-31+G(d).dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CC3_aug-cc-pVDZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_CC3_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3(FC)_6-31+G(d).dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3(FC)_aug-cc-pVDZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3(FC)_aug-cc-pVQZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3(FC)_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CC3(Full)_aug-cc-pVQZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CCSD_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CCSDT_6-31+G(d).dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CCSDT_aug-cc-pVDZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CCSDT_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CCSDT-3_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_CIS(D)_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_exp.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_NEVPT2_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
pyrazine_TBE_CBS.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyrazine_TBE(FC)_aug-cc-pVTZ.dat
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
pyridazine_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridazine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyridine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrimidine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
pyrrole_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
sicl2_ADC(2.5)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_ADC(2)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_ADC(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(FC)_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(FC)_aug-cc-pV5Z.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(FC)_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(FC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(Full)_aug-cc-pCVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(Full)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CC3(SC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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sicl2_CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_CCSDR(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_CCSDT_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_CCSDT_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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sicl2_CCSDT_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_CCSDT-3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_CCSDTQ_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_CIS(D)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_EOM-MP2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_FCI_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
sicl2_FCI_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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sicl2_STEOM-CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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sicl2_TBE_CBS.dat
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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sicl2_TBE(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_ADC(2.5)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_ADC(2)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_ADC(3)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC2_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
|
silylidene_CC3_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(FC)_6-31+G(d).dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(FC)_aug-cc-pV5Z.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(FC)_aug-cc-pVDZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(FC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(FC)_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(Full)_aug-cc-pCVQZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(Full)_aug-cc-pVQZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CC3(SC)_aug-cc-pVQZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSD_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDR(3)_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDT_6-31+G(d).dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDT_aug-cc-pVDZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDT_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDT-3_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDTQ_6-31+G(d).dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDTQ_aug-cc-pVDZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDTQ_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CCSDTQP_6-31+G(d).dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_CIS(D)_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_EOM-MP2_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_FCI_aug-cc-pVDZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_FCI_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_TBE_CBS.dat
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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silylidene_TBE(FC)_aug-cc-pVTZ.dat
|
Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_CC3_6-31+G(d).dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_CCSDT_6-31+G(d).dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_exFCI_aug-cc-pVDZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
streptocyanine-c1_TBE_CBS.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat
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Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
tetrazine_ADC(2)_aug-cc-pVTZ.dat
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Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
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tetrazine_CASPT2_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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tetrazine_CASPT2_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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tetrazine_CASPT2_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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tetrazine_CASPT2_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_CC2_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3_6-31+G(d)_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_CC3_6-31+G(d).dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3_aug-cc-pVDZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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tetrazine_CC3_aug-cc-pVDZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3_aug-cc-pVQZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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tetrazine_CC3_aug-cc-pVTZ_double.dat
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Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_CC3_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3(FC)_6-31+G(d).dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
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tetrazine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CCSD_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CCSDT_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_CCSDT_6-31+G(d).dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CCSDT_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_exp.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_PC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_SC-NEVPT2_6-31+G(d)_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_TBE_CBS_double.dat
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
tetrazine_TBE_CBS.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
tetrazine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
thioacetone_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_FCI_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioacetone_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3(FC)_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_NEVPT2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiophene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thiopropynal_ADC(2)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3(FC)_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3(FC)_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3(FC)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CC3(Full)_aug-cc-pVQZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CCSDT_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CCSDT-3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_CIS(D)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_exp.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_FCI_6-31+G(d).dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_NEVPT2_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_TBE_CBS.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
thiopropynal_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
triazine_ADC(2)_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC2_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3_6-31+G(d).dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3_aug-cc-pVDZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3(FC)_6-31+G(d).dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CCSD_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CCSDT_6-31+G(d).dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CCSDT_aug-cc-pVDZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CCSDT_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_CIS(D)_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_exp.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_NEVPT2_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_TBE_CBS.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
triazine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
vinyl_RO-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
vinyl_RO-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
vinyl_TBE(FC)_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
vinyl_U-CC3_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
vinyl_U-CCSD_aug-cc-pVTZ.dat
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
water_ADC(2)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_ADC(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC2_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(FC)_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(FC)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(Full)_aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(Full)_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDT_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDT_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDT_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDT_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDT-3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDTQ_6-31+G(d).dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDTQ_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDTQ_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CCSDTQP_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CIS(D)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_exFCI_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_exFCI_aug-cc-pVQZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_exFCI_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_exp.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_TBE_CBS.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
water_TBE(FC)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
