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Ground state out of equilibrium calculation
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3
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386
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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
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706
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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248
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February 6, 2026
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Complex Scaling on Q-Chem
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3
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616
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February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
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396
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February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
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636
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January 27, 2026
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Error while running frequency calculation
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4
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397
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January 27, 2026
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Frozen atoms move during optimization
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2
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488
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January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
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320
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January 26, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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339
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January 20, 2026
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MRSF Transition dipole moment
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2
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389
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January 20, 2026
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Single Na ion calculation using MP2
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2
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392
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January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
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366
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January 13, 2026
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Which value to choose when calculating SOC?
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3
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414
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January 13, 2026
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
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371
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January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
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476
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January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
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4
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417
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January 9, 2026
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Conceptual question regarding the applicability of SF-TDDFT method
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1
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404
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January 9, 2026
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Error in EDA 2 calculation
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2
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294
|
January 9, 2026
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ALMO_EDA job failure
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1
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383
|
January 9, 2026
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Qchem randomly aborting
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3
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332
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January 7, 2026
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Facing issue with spin-contamination
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1
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416
|
December 29, 2025
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Gradient/Force print in cartesian format for each element
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1
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392
|
December 28, 2025
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License file for 32 cores in a 128 cores computing node
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1
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412
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December 24, 2025
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Checking the input file for inconsistencies... Error Debug
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3
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497
|
December 23, 2025
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Basis set compatibility issue
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3
|
951
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December 23, 2025
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IEF-PCM for SMD olvation model
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1
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456
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December 18, 2025
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
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5
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494
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December 18, 2025
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downloading and installing qcIntel version 6402
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1
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418
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December 17, 2025
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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
414
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December 12, 2025
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