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Matching SCF energies in QChem and Gaussian
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2
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640
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November 21, 2022
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How to output electrostatic moments?
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3
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839
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November 19, 2022
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Dipole matrix for AO basis
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3
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980
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November 19, 2022
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Large system/ low cost methods for bond breaking
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3
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329
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November 18, 2022
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Symmetry of normal modes
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1
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406
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November 15, 2022
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Memory And Server Configuration
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0
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271
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November 14, 2022
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Frequency Problem
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4
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446
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November 12, 2022
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Cannot generate internal coordinates for geometry optimization
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13
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592
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November 10, 2022
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
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2
|
872
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November 10, 2022
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EOM-EA-CCSD Calculations Being Cut Off
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3
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545
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November 2, 2022
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IRC calculation out file
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2
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460
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October 23, 2022
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Intermolecular interaction energy using midbond functions
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6
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459
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October 23, 2022
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CIS roots changing order during optimization
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3
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344
|
October 21, 2022
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Restarting PES scan
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2
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411
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October 19, 2022
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Using pyscf molecular coefficients as input
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1
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579
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October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
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353
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October 15, 2022
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MECP by considering spin orbit coupling
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0
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359
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October 15, 2022
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No S1 state for benzene when EOM-CCSD is used without symmetry
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2
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446
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October 15, 2022
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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7
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425
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October 12, 2022
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Fatal error in newfileman.c
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6
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1142
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October 11, 2022
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Weird Behavior with New Geometry Optimizer
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1
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364
|
October 11, 2022
|
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How to output the contributions of the couplings when calculating triplet excitation energy transfer
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1
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347
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October 11, 2022
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Warning while doing SOC
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2
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412
|
October 11, 2022
|
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Q-Chem fatal error occured while uncontracting the basis set
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7
|
460
|
October 11, 2022
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Geometry Optimized Structure with 10 imaginary frequencies
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6
|
567
|
October 7, 2022
|
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Problems with Vibronic calculations?
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6
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352
|
October 6, 2022
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MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
|
733
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October 6, 2022
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Zeroed out Hessian technique
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2
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381
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September 30, 2022
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Periodic Calculations in Q-Chem
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1
|
448
|
September 26, 2022
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Keep symmetry turn on while defining solvent
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3
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374
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September 26, 2022
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