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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
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502
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April 7, 2026
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Issue with BR89
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3
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552
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April 2, 2026
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IRC calculation issue
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2
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649
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April 1, 2026
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NAC calculation
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3
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640
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March 27, 2026
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How to generate FCIDump file
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3
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584
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March 25, 2026
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SCF convergence problem in CDFT-CI calculation
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3
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644
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March 24, 2026
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Strange outcome in RAS-SF calculation
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0
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489
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March 17, 2026
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Speeding up ADC(2) calculations
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2
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652
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March 17, 2026
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Is it possible to print gradients of several excited states?
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3
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544
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March 14, 2026
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Memory and RICIS(D) calculations
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4
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580
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March 11, 2026
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MRSF: differences between Q-Chem and OpenQP
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0
|
659
|
March 8, 2026
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SOC for unrestricted TDDFT
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3
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884
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March 6, 2026
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Gradient and Hessian using CCSD and EOM-CCSD
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3
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579
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March 5, 2026
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Resolution of identity for CDFT?
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6
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674
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March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
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680
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February 28, 2026
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Optimal settings for large DFT calculations
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3
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856
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February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
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622
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February 26, 2026
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Geometry Optimization with SS_PCM
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1
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628
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February 25, 2026
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Thresh/s2thresh 14?
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8
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818
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February 24, 2026
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Normal Modes Question
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3
|
817
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February 23, 2026
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Symmetry in CCSD(T) frequency calculation
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4
|
729
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February 23, 2026
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Symmetry of EOM-EA-CCSD. Significance?
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1
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594
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February 21, 2026
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Units of vibrational eigenvectors
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2
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725
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February 20, 2026
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EOM-EA-CCSD on a Excited state
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1
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535
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February 20, 2026
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ROKS emission energy with nonequilibrium solvent
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0
|
540
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February 20, 2026
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Dyson orbital using EOMCCSDT-IP
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1
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602
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February 20, 2026
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Frequency calculation speedup
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1
|
757
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February 19, 2026
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What is the correct input for the GEOM_OPT_MODE
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2
|
617
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February 19, 2026
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Large number of imaginary frequencies with ROKS and delta SCF
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1
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679
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February 19, 2026
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Ehrenfest Molecular Dynamics
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2
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591
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February 19, 2026
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