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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
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9
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1552
|
November 10, 2023
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M06-2X for Li ion
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3
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641
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November 8, 2023
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NTO analysis of diabatic states
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7
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616
|
November 7, 2023
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Feeding ezDyson with DFT orbitals
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0
|
517
|
November 6, 2023
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XSAPT for open shell systems?
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1
|
439
|
November 5, 2023
|
|
Weird Results in CDFT-CI
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4
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509
|
October 31, 2023
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Limited support for analytic Hessians in Q-Chem
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8
|
721
|
October 31, 2023
|
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TDNonEq keyword
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9
|
555
|
October 30, 2023
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Large changes in excitation energies with EOM-CCSD(ft)
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2
|
657
|
October 30, 2023
|
|
Spin-spin couplings integrals
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0
|
480
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October 25, 2023
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AIFDEM method for Pt complexes
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4
|
403
|
October 24, 2023
|
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Error in Partial Hessian Vibrational Analysis
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5
|
694
|
October 22, 2023
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NEO with external_charges
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0
|
481
|
October 19, 2023
|
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Spin-orbit corrected EOM-CCSD energies
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4
|
596
|
October 19, 2023
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Q-Chem Error using aug-ANO-pVDZ basis set
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3
|
601
|
October 15, 2023
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RAS-2SF convergence problem
|
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10
|
866
|
October 15, 2023
|
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Maximum number of SCF cycles reached for frequency calculation
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1
|
747
|
October 10, 2023
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Cannot disable emprical scalings in OOMP2 calculation
|
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2
|
561
|
October 7, 2023
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Printing specific COVPs
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2
|
684
|
October 6, 2023
|
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Derivative of the dipole moment with respect to cartesian coordinates
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2
|
602
|
October 5, 2023
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Problem with output
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1
|
517
|
October 5, 2023
|
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Permanent dipole moment in Q-Chem and IQmol
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3
|
639
|
October 2, 2023
|
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NO_REORIENT documentation?
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3
|
701
|
October 1, 2023
|
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Segmentation fault in JANUS QM/MM TDDFT
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6
|
595
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September 30, 2023
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Orbitals are losing symmetry during optimization
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3
|
691
|
September 25, 2023
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Is there a default setting for the force of an atom?
|
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1
|
647
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
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1
|
559
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
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3
|
603
|
September 21, 2023
|
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Print oscillator strengths from SA-SF-TDDFT
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3
|
630
|
September 16, 2023
|
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Q-Chem fatal error occurred in module libmdc/newfileman.C
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3
|
634
|
September 12, 2023
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