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Difference between TD-DFT and Internal Stability?
|
|
1
|
496
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
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1
|
505
|
August 28, 2025
|
|
OPE Spectra with solvent
|
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1
|
476
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
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5
|
1106
|
August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
|
565
|
August 22, 2025
|
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
1033
|
August 21, 2025
|
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Using DC vs HF-DFT
|
|
2
|
473
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
1568
|
August 18, 2025
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Phase of NTO from hole.cube and elec.cube
|
|
8
|
764
|
August 18, 2025
|
|
NTO Analysis
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|
9
|
2146
|
August 17, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
508
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
|
|
2
|
740
|
August 10, 2025
|
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B3LYP+XDM and RI problem
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|
3
|
872
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
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4
|
996
|
August 4, 2025
|
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TDDFT-1D Convergence Issue
|
|
8
|
1351
|
July 30, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
869
|
July 28, 2025
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Spin adapted-SF-DFT
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2
|
751
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
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3
|
862
|
July 21, 2025
|
|
Point charge handling in QChem
|
|
2
|
522
|
July 13, 2025
|
|
FSM string distribution
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|
1
|
539
|
July 10, 2025
|
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Crash doing FSM
|
|
3
|
693
|
July 8, 2025
|
|
Dynamics on core excited state
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|
2
|
556
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
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|
1
|
521
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
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|
4
|
1246
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
581
|
June 30, 2025
|
|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
|
4
|
1009
|
June 29, 2025
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|
Can't plot MO from .fchk generated from Q-Chem 6.2
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|
1
|
729
|
June 29, 2025
|
|
Frequency calculations within PCM
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|
4
|
740
|
June 27, 2025
|
|
Fatal error in excited frequency
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|
2
|
834
|
June 25, 2025
|
|
How to run wB97X-D3BJ or wB97X-D4?
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|
6
|
4111
|
June 24, 2025
|