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Dispersion correction
|
|
11
|
329
|
February 27, 2025
|
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Setting up cluster in IQmol: host not found
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2
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227
|
February 20, 2025
|
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Best method for large systems
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9
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318
|
February 20, 2025
|
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NTOs between triplet excited states
|
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2
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224
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February 19, 2025
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Oscillator strength formula
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3
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1224
|
February 13, 2025
|
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SCF energy gradient gives NAN values for organometallic compound
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5
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264
|
February 11, 2025
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How to set up frequency calculation with harmonic constrained potential
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4
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529
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February 7, 2025
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Q-Chem Fatal Error (RefCount.h)
|
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2
|
281
|
February 6, 2025
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Q-Chem fatal Error FILE_MO_COEFS
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2
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242
|
February 5, 2025
|
|
ONIOM for variable QM types
|
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1
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266
|
January 29, 2025
|
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Bioluminescent Simulations
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1
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227
|
January 24, 2025
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IRC error in qchem 6.2
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0
|
268
|
January 23, 2025
|
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Excited state opt energy & Isotope UV-Vis spectra
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1
|
261
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
315
|
January 15, 2025
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Two particle density matrix from ccsd(t) calculation
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7
|
793
|
January 13, 2025
|
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G_tensor questions - units, magnitude, $gauge_origin
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3
|
302
|
January 9, 2025
|
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Fdiff method doubt
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3
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232
|
January 9, 2025
|
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Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
260
|
January 6, 2025
|
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How to run again the stopped calculation
|
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10
|
1099
|
January 2, 2025
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Regarding FODFT
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4
|
298
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
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2
|
817
|
December 22, 2024
|
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Relax PES scan in Q chem
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|
9
|
349
|
December 18, 2024
|
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Failed to evaluate Schwarz integrals 2
|
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1
|
300
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
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9
|
531
|
December 17, 2024
|
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Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
329
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
330
|
December 13, 2024
|
|
GDM Line Search Overstep
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2
|
376
|
December 13, 2024
|
|
Energy inconsistent
|
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4
|
301
|
December 6, 2024
|
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NACs for highly excited states with EOM-CCSD
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3
|
312
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
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2
|
286
|
December 6, 2024
|