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How to enhance iteration
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1
|
688
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December 19, 2022
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Interpretation of NTO's for SF-TD-DFT
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3
|
1042
|
December 17, 2022
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Convergence failure in mecp
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1
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614
|
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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3182
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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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584
|
December 13, 2022
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Calculate freq for mecp structures
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3
|
828
|
December 11, 2022
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Error: Post-HF gradients are not available with implicit solvent models
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1
|
584
|
December 11, 2022
|
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Anharmonic Partial Hessian Vibrational Analysis
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2
|
706
|
December 6, 2022
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Keyword EXCHANGE is uninitialized in rem vector
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|
10
|
905
|
December 6, 2022
|
|
Imaginary RPA root
|
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5
|
1286
|
December 6, 2022
|
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Symmetry change at frequency calculations
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6
|
1040
|
December 6, 2022
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Question about branching plane updating algorithm
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0
|
545
|
December 3, 2022
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Ordering of ASCI coefficients
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0
|
489
|
December 1, 2022
|
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File name length problem?
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1
|
704
|
November 30, 2022
|
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NMR calculation for only 1 type of atom
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5
|
810
|
November 30, 2022
|
|
Core dumped in q-chem run
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4
|
1464
|
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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636
|
November 28, 2022
|
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Computational effort for solvent models
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3
|
623
|
November 26, 2022
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Splitting position is out of bounds
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3
|
617
|
November 26, 2022
|
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The calculation of Biradical with mix of HOMO and LUMO
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1
|
822
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
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6
|
874
|
November 22, 2022
|
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Dispersion for Hartree Fock
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4
|
741
|
November 22, 2022
|
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Having troubles in configuring remote servers for IQmol
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3
|
1076
|
November 21, 2022
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Matching SCF energies in QChem and Gaussian
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2
|
1217
|
November 21, 2022
|
|
States for CDFT-CI
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2
|
865
|
November 19, 2022
|
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How to output electrostatic moments?
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|
3
|
1384
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
1739
|
November 19, 2022
|
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Large system/ low cost methods for bond breaking
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|
3
|
533
|
November 18, 2022
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Symmetry of normal modes
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|
1
|
598
|
November 15, 2022
|
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Memory And Server Configuration
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0
|
441
|
November 14, 2022
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