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Convergence failure in mecp
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1
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62
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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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99
|
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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58
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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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65
|
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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70
|
December 11, 2022
|
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EDA 2 calculation not converging
|
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5
|
106
|
December 9, 2022
|
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Anharmonic Partial Hessian Vibrational Analysis
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2
|
98
|
December 6, 2022
|
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Keyword EXCHANGE is uninitialized in rem vector
|
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10
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102
|
December 6, 2022
|
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Imaginary RPA root
|
|
5
|
99
|
December 6, 2022
|
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Symmetry change at frequency calculations
|
|
6
|
109
|
December 6, 2022
|
|
T1 Diagnostic for Coupled-Cluster method
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3
|
100
|
December 5, 2022
|
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Question about branching plane updating algorithm
|
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0
|
55
|
December 3, 2022
|
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Ordering of ASCI coefficients
|
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0
|
60
|
December 1, 2022
|
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File name length problem?
|
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1
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64
|
November 30, 2022
|
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NMR calculation for only 1 type of atom
|
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5
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235
|
November 30, 2022
|
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Core dumped in q-chem run
|
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4
|
102
|
November 29, 2022
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Problem running Q-Chem: Key 'hf/nossa' is not known
|
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3
|
74
|
November 28, 2022
|
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Computational effort for solvent models
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3
|
79
|
November 26, 2022
|
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Splitting position is out of bounds
|
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3
|
112
|
November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
|
65
|
November 23, 2022
|
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CMIRS / ISOSVP unexpected behavior
|
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6
|
115
|
November 22, 2022
|
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Dispersion for Hartree Fock
|
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4
|
94
|
November 22, 2022
|
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Having troubles in configuring remote servers for IQmol
|
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3
|
100
|
November 21, 2022
|
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Matching SCF energies in QChem and Gaussian
|
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2
|
107
|
November 21, 2022
|
|
States for CDFT-CI
|
|
2
|
93
|
November 19, 2022
|
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How to output electrostatic moments?
|
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3
|
116
|
November 19, 2022
|
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Dipole matrix for AO basis
|
|
3
|
114
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
|
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3
|
101
|
November 18, 2022
|
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Symmetry of normal modes
|
|
1
|
65
|
November 15, 2022
|
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Memory And Server Configuration
|
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0
|
74
|
November 14, 2022
|