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Single Na ion calculation using MP2
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2
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130
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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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123
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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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140
|
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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119
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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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299
|
January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
|
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4
|
165
|
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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156
|
January 9, 2026
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Error in EDA 2 calculation
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2
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120
|
January 9, 2026
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ALMO_EDA job failure
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1
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135
|
January 9, 2026
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Qchem randomly aborting
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3
|
140
|
January 7, 2026
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How to work with intermolecular distance?
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1
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142
|
January 5, 2026
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How to define intermolecular distance and charge between two molecule?
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3
|
202
|
January 3, 2026
|
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Normal Modes Question
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1
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133
|
January 2, 2026
|
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Facing issue with spin-contamination
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1
|
174
|
December 29, 2025
|
|
Gradient/Force print in cartesian format for each element
|
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1
|
146
|
December 28, 2025
|
|
License file for 32 cores in a 128 cores computing node
|
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1
|
159
|
December 24, 2025
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Checking the input file for inconsistencies... Error Debug
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3
|
207
|
December 23, 2025
|
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Basis set compatibility issue
|
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3
|
323
|
December 23, 2025
|
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IEF-PCM for SMD olvation model
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1
|
198
|
December 18, 2025
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
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5
|
249
|
December 18, 2025
|
|
downloading and installing qcIntel version 6402
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1
|
193
|
December 17, 2025
|
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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
187
|
December 12, 2025
|
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Excitation energy transfer between two carotinoids
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3
|
230
|
December 12, 2025
|
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Machine learned PES
|
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1
|
217
|
December 1, 2025
|
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Partial frozen scan
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3
|
242
|
November 29, 2025
|
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Dipole Moments with MBD dispersion
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1
|
172
|
November 28, 2025
|
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Correlation consistent basis sets and effective core potentials should be included?
|
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1
|
317
|
November 28, 2025
|
|
vdW-TS (MBDVDW) vibrational frequencies
|
|
15
|
370
|
November 27, 2025
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neo-scf calculations
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1
|
167
|
November 25, 2025
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aug-cc-pV(n+d)Z basis sets
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1
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168
|
November 25, 2025
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