|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
282
|
August 18, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
202
|
August 14, 2025
|
|
Quadrupole Tensor Calculation in TDDFT
|
|
2
|
231
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
|
3
|
351
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
349
|
August 4, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
326
|
July 28, 2025
|
|
Spin adapted-SF-DFT
|
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2
|
309
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
|
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3
|
346
|
July 21, 2025
|
|
Point charge handling in QChem
|
|
2
|
233
|
July 13, 2025
|
|
FSM string distribution
|
|
1
|
229
|
July 10, 2025
|
|
Crash doing FSM
|
|
3
|
288
|
July 8, 2025
|
|
Dynamics on core excited state
|
|
2
|
253
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
238
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
|
4
|
673
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
248
|
June 30, 2025
|
|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
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4
|
568
|
June 29, 2025
|
|
Can't plot MO from .fchk generated from Q-Chem 6.2
|
|
1
|
310
|
June 29, 2025
|
|
Frequency calculations within PCM
|
|
4
|
297
|
June 27, 2025
|
|
Fatal error in excited frequency
|
|
2
|
319
|
June 25, 2025
|
|
How to run wB97X-D3BJ or wB97X-D4?
|
|
6
|
1315
|
June 24, 2025
|
|
Random failures with pFON
|
|
9
|
300
|
June 23, 2025
|
|
Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
235
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
|
|
1
|
212
|
June 19, 2025
|
|
"TransDip" printed out in the vibrational analysis
|
|
2
|
294
|
June 11, 2025
|
|
Optimal settings for large DFT calculations
|
|
1
|
358
|
June 10, 2025
|
|
Wierd error in LIBOPT3
|
|
3
|
299
|
June 5, 2025
|
|
Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
396
|
June 4, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
|
|
2
|
300
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
306
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
394
|
May 31, 2025
|