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