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1 particle reduced density matrices of EOM-CCSD states
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5
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941
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July 23, 2024
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CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
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1
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316
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July 23, 2024
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Protonated amino acids
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3
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275
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July 23, 2024
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ElectricFieldGradient for excited states
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7
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1456
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July 22, 2024
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Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
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3
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245
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July 21, 2024
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How to calculate exciton binding energy using TDDFT?
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4
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471
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July 15, 2024
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D/A participation ratio
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2
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283
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July 15, 2024
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Exciton-phonon coupling
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9
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274
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July 13, 2024
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Dimer calculation with one frozen molecule
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11
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427
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July 13, 2024
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Calculating nonadiabatic couplings in terms of normal modes
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1
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291
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July 12, 2024
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def2-TZVP beyond Rb (example: iodine atom)
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1
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476
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July 11, 2024
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Extract intermediate steps for optimized structure
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2
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300
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July 9, 2024
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Energy difference between built-in MBE code and direct QM calculation
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3
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261
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July 8, 2024
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Frequency calculation using Zeroed out hessian technique
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3
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307
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July 7, 2024
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Segmentation fault in State specific PCM/TDDFT
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3
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335
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July 6, 2024
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EFP related query
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1
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215
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July 4, 2024
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Amplitude of molecular orbitals
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2
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343
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July 3, 2024
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Read in hessian for irc jobs
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3
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280
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June 28, 2024
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Quasiclassical MD
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6
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331
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June 27, 2024
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ASCI+PT2 Problem
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6
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356
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June 23, 2024
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Population analysis of HF & CCSD
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5
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370
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June 22, 2024
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FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
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11
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434
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June 22, 2024
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Timings for fno
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3
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360
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June 21, 2024
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EFP-EFP polarization damping result in polarization blow-up
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4
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361
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June 20, 2024
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SSinAO exceeds the full AO span, which should be impossible
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5
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316
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June 18, 2024
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Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
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1
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433
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June 17, 2024
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SCF Convergence Tips for High-Energy BOMD Jobs?
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3
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734
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June 15, 2024
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Diabatic coupling constant using fragment charge difference method
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3
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371
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June 14, 2024
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Problem with ROKS geometry optimization
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4
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427
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June 14, 2024
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IRC in Z-matrix coordinates
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1
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331
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June 11, 2024
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