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Run the AIMD under pressure
|
|
4
|
387
|
July 26, 2024
|
|
Excited state PES
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|
1
|
345
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
349
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
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5
|
1042
|
July 23, 2024
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|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
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|
1
|
393
|
July 23, 2024
|
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Protonated amino acids
|
|
3
|
366
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1554
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
313
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
661
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
353
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
396
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
|
|
11
|
529
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
382
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
701
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
382
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
324
|
July 8, 2024
|
|
Frequency calculation using Zeroed out hessian technique
|
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3
|
380
|
July 7, 2024
|
|
Segmentation fault in State specific PCM/TDDFT
|
|
3
|
401
|
July 6, 2024
|
|
EFP related query
|
|
1
|
263
|
July 4, 2024
|
|
Amplitude of molecular orbitals
|
|
2
|
452
|
July 3, 2024
|
|
Read in hessian for irc jobs
|
|
3
|
348
|
June 28, 2024
|
|
Quasiclassical MD
|
|
6
|
419
|
June 27, 2024
|
|
ASCI+PT2 Problem
|
|
6
|
449
|
June 23, 2024
|
|
Population analysis of HF & CCSD
|
|
5
|
449
|
June 22, 2024
|
|
FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
|
|
11
|
561
|
June 22, 2024
|
|
Timings for fno
|
|
3
|
433
|
June 21, 2024
|
|
EFP-EFP polarization damping result in polarization blow-up
|
|
4
|
427
|
June 20, 2024
|
|
SSinAO exceeds the full AO span, which should be impossible
|
|
5
|
374
|
June 18, 2024
|
|
Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
|
|
1
|
546
|
June 17, 2024
|
|
SCF Convergence Tips for High-Energy BOMD Jobs?
|
|
3
|
975
|
June 15, 2024
|