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Crashed CASSCF TS optimization
|
|
1
|
351
|
August 14, 2025
|
|
Quadrupole Tensor Calculation in TDDFT
|
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2
|
487
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
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3
|
584
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
648
|
August 4, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
577
|
July 28, 2025
|
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Spin adapted-SF-DFT
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2
|
530
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
|
|
3
|
656
|
July 21, 2025
|
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Point charge handling in QChem
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2
|
361
|
July 13, 2025
|
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FSM string distribution
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1
|
372
|
July 10, 2025
|
|
Crash doing FSM
|
|
3
|
527
|
July 8, 2025
|
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Dynamics on core excited state
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2
|
410
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
384
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
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4
|
975
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
420
|
June 30, 2025
|
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Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
|
4
|
822
|
June 29, 2025
|
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
|
524
|
June 29, 2025
|
|
Frequency calculations within PCM
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4
|
494
|
June 27, 2025
|
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Fatal error in excited frequency
|
|
2
|
611
|
June 25, 2025
|
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How to run wB97X-D3BJ or wB97X-D4?
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|
6
|
2906
|
June 24, 2025
|
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Random failures with pFON
|
|
9
|
526
|
June 23, 2025
|
|
Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
382
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
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1
|
367
|
June 19, 2025
|
|
"TransDip" printed out in the vibrational analysis
|
|
2
|
499
|
June 11, 2025
|
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Wierd error in LIBOPT3
|
|
3
|
528
|
June 5, 2025
|
|
Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
680
|
June 4, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
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|
2
|
487
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
480
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
662
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
549
|
May 30, 2025
|
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Too large imaginary frequency
|
|
1
|
404
|
May 29, 2025
|