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RASCI calcualtion will crash with large active space, is it possible to solve?
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1
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419
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January 12, 2023
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What's the meaning of Colinear Bend Constraint
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10
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557
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January 10, 2023
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Frequency calculation not completing
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3
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567
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January 7, 2023
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Seam ponit only
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1
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409
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December 29, 2022
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Optimization problem in mecp
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1
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464
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December 25, 2022
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Negative frequency in excited state TDDFT calculation
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4
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576
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December 22, 2022
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Error in dyson orbital calculation of CH3O anion
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1
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382
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December 22, 2022
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Mecp at ccsd level
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1
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349
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December 21, 2022
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How to enhance iteration
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1
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393
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December 19, 2022
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Interpretation of NTO's for SF-TD-DFT
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3
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571
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December 17, 2022
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Convergence failure in mecp
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1
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366
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December 17, 2022
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Terminate called after throwing an instance of 'std::runtime_error'
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4
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2021
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December 13, 2022
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How to calculate electron transfer between solute and solvent
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3
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363
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December 13, 2022
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Calculate freq for mecp structures
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3
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534
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December 11, 2022
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Error: Post-HF gradients are not available with implicit solvent models
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1
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312
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December 11, 2022
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Anharmonic Partial Hessian Vibrational Analysis
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2
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406
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December 6, 2022
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Keyword EXCHANGE is uninitialized in rem vector
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10
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529
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December 6, 2022
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Imaginary RPA root
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5
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813
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December 6, 2022
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Symmetry change at frequency calculations
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6
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496
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December 6, 2022
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Question about branching plane updating algorithm
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0
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348
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December 3, 2022
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Ordering of ASCI coefficients
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0
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301
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December 1, 2022
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File name length problem?
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1
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428
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November 30, 2022
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NMR calculation for only 1 type of atom
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5
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520
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November 30, 2022
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Core dumped in q-chem run
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4
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841
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November 29, 2022
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Problem running Q-Chem: Key 'hf/nossa' is not known
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3
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400
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November 28, 2022
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Computational effort for solvent models
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3
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386
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November 26, 2022
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Splitting position is out of bounds
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3
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377
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November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
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447
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November 23, 2022
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CMIRS / ISOSVP unexpected behavior
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6
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513
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November 22, 2022
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Having troubles in configuring remote servers for IQmol
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3
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557
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November 21, 2022
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