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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
1002
|
August 4, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
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8
|
875
|
July 28, 2025
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Spin adapted-SF-DFT
|
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2
|
754
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
|
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3
|
864
|
July 21, 2025
|
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Point charge handling in QChem
|
|
2
|
524
|
July 13, 2025
|
|
FSM string distribution
|
|
1
|
542
|
July 10, 2025
|
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Crash doing FSM
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3
|
695
|
July 8, 2025
|
|
Dynamics on core excited state
|
|
2
|
559
|
July 1, 2025
|
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Unusual Queue Times on Q-Chem Server
|
|
1
|
523
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
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4
|
1254
|
June 30, 2025
|
|
Dipole Moments with MBD
|
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3
|
584
|
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
|
1012
|
June 29, 2025
|
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Can't plot MO from .fchk generated from Q-Chem 6.2
|
|
1
|
731
|
June 29, 2025
|
|
Frequency calculations within PCM
|
|
4
|
752
|
June 27, 2025
|
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Fatal error in excited frequency
|
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2
|
842
|
June 25, 2025
|
|
How to run wB97X-D3BJ or wB97X-D4?
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6
|
4125
|
June 24, 2025
|
|
Random failures with pFON
|
|
9
|
739
|
June 23, 2025
|
|
Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
522
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
|
|
1
|
494
|
June 19, 2025
|
|
"TransDip" printed out in the vibrational analysis
|
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2
|
681
|
June 11, 2025
|
|
Wierd error in LIBOPT3
|
|
3
|
714
|
June 5, 2025
|
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Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
932
|
June 4, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
|
|
2
|
646
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
623
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
966
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
732
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
541
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
783
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
840
|
May 26, 2025
|
|
Crash during QMMM calculations
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|
6
|
1382
|
May 25, 2025
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