|
VQCCD single point calculation issue
|
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0
|
501
|
February 13, 2026
|
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RIXS with TDDFT
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|
0
|
473
|
February 12, 2026
|
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Wrong multiplicity for large multiplicity element when using projection based embedding
|
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3
|
526
|
February 12, 2026
|
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Ground state out of equilibrium calculation
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3
|
693
|
February 11, 2026
|
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Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
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8
|
1199
|
February 9, 2026
|
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CASSCF with Nonadiabatic Coupling
|
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1
|
482
|
February 6, 2026
|
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Complex Scaling on Q-Chem
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3
|
1000
|
February 6, 2026
|
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SOC for Diabatic-State-Based Methods
|
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3
|
687
|
February 2, 2026
|
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Visualization/export of SF-TDDFT orbitals
|
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5
|
1264
|
January 27, 2026
|
|
Error while running frequency calculation
|
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4
|
688
|
January 27, 2026
|
|
Frozen atoms move during optimization
|
|
2
|
785
|
January 27, 2026
|
|
Truncation of non-bonded interactions in QM/MM
|
|
1
|
570
|
January 26, 2026
|
|
Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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0
|
655
|
January 23, 2026
|
|
How to read saved scratch file for hessian
|
|
1
|
637
|
January 22, 2026
|
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Issue with FRAGMO Optimization: Structural Distortion
|
|
1
|
561
|
January 20, 2026
|
|
MRSF Transition dipole moment
|
|
2
|
671
|
January 20, 2026
|
|
Single Na ion calculation using MP2
|
|
2
|
672
|
January 16, 2026
|
|
Using SF-TDDFT single-point energies for TS optimized at DFT level
|
|
1
|
635
|
January 13, 2026
|
|
Which value to choose when calculating SOC?
|
|
3
|
698
|
January 13, 2026
|
|
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
|
|
1
|
600
|
January 11, 2026
|
|
Trouble using EOM-CCSD, with frozen core
|
|
9
|
736
|
January 9, 2026
|
|
$reorder_mo not affecting beta orbitals as expected
|
|
4
|
672
|
January 9, 2026
|
|
Conceptual question regarding the applicability of SF-TDDFT method
|
|
1
|
666
|
January 9, 2026
|
|
Error in EDA 2 calculation
|
|
2
|
552
|
January 9, 2026
|
|
Qchem randomly aborting
|
|
3
|
619
|
January 7, 2026
|
|
How to work with intermolecular distance?
|
|
1
|
654
|
January 5, 2026
|
|
How to define intermolecular distance and charge between two molecule?
|
|
3
|
796
|
January 3, 2026
|
|
Facing issue with spin-contamination
|
|
1
|
668
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
|
1
|
624
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
|
1
|
640
|
December 24, 2025
|