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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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325
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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113
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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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163
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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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153
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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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236
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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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166
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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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183
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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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130
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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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152
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January 20, 2026
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MRSF Transition dipole moment
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2
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164
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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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171
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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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168
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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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191
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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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171
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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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323
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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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209
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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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204
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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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145
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January 9, 2026
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ALMO_EDA job failure
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1
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186
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January 9, 2026
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Qchem randomly aborting
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3
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174
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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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221
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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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196
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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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209
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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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268
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December 23, 2025
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Basis set compatibility issue
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3
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430
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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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252
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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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282
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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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232
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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
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230
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December 12, 2025
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Excitation energy transfer between two carotinoids
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3
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278
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December 12, 2025
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