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ElectricFieldGradient for excited states
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7
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1333
|
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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208
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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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360
|
July 15, 2024
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D/A participation ratio
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2
|
243
|
July 15, 2024
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Exciton-phonon coupling
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9
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231
|
July 13, 2024
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Dimer calculation with one frozen molecule
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11
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350
|
July 13, 2024
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Calculating nonadiabatic couplings in terms of normal modes
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1
|
242
|
July 12, 2024
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def2-TZVP beyond Rb (example: iodine atom)
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1
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324
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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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249
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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
|
223
|
July 8, 2024
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Frequency calculation using Zeroed out hessian technique
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3
|
254
|
July 7, 2024
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Segmentation fault in State specific PCM/TDDFT
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3
|
297
|
July 6, 2024
|
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EFP related query
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1
|
185
|
July 4, 2024
|
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Amplitude of molecular orbitals
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2
|
265
|
July 3, 2024
|
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Read in hessian for irc jobs
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3
|
248
|
June 28, 2024
|
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Quasiclassical MD
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6
|
275
|
June 27, 2024
|
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ASCI+PT2 Problem
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6
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302
|
June 23, 2024
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Population analysis of HF & CCSD
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|
5
|
307
|
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
|
371
|
June 22, 2024
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Timings for fno
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3
|
313
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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
|
326
|
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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275
|
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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368
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June 17, 2024
|
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SCF Convergence Tips for High-Energy BOMD Jobs?
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3
|
613
|
June 15, 2024
|
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Diabatic coupling constant using fragment charge difference method
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3
|
325
|
June 14, 2024
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Problem with ROKS geometry optimization
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4
|
383
|
June 14, 2024
|
|
IRC in Z-matrix coordinates
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|
1
|
289
|
June 11, 2024
|
|
Fchk file size increased with Q-Chem 6.1?
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|
2
|
329
|
June 11, 2024
|
|
Calculation of circular dichroism (CD)
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1
|
317
|
June 9, 2024
|
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RAS-2SF calculations for different states
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|
4
|
394
|
June 7, 2024
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