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Could not open file for read/write in NewFileMan
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2
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577
|
November 16, 2023
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Problem with generating cube density files
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7
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913
|
November 14, 2023
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MECP between the T2 and T3 states
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1
|
524
|
November 14, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
|
695
|
November 13, 2023
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Convergence fails when calculating integrals of charge transfer between more than two molecules
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7
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683
|
November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
|
507
|
November 10, 2023
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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
|
9
|
1697
|
November 10, 2023
|
|
M06-2X for Li ion
|
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3
|
699
|
November 8, 2023
|
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NTO analysis of diabatic states
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7
|
648
|
November 7, 2023
|
|
XSAPT for open shell systems?
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1
|
471
|
November 5, 2023
|
|
Weird Results in CDFT-CI
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4
|
552
|
October 31, 2023
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TDNonEq keyword
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9
|
594
|
October 30, 2023
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Large changes in excitation energies with EOM-CCSD(ft)
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2
|
716
|
October 30, 2023
|
|
Spin-spin couplings integrals
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0
|
503
|
October 25, 2023
|
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AIFDEM method for Pt complexes
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4
|
439
|
October 24, 2023
|
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Error in Partial Hessian Vibrational Analysis
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5
|
728
|
October 22, 2023
|
|
NEO with external_charges
|
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0
|
500
|
October 19, 2023
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Spin-orbit corrected EOM-CCSD energies
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4
|
643
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
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3
|
627
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
911
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
815
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
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2
|
594
|
October 7, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
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|
2
|
635
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
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|
3
|
683
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
754
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
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6
|
639
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
729
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
675
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
591
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
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|
3
|
636
|
September 21, 2023
|