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Optimization problem in mecp
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1
|
987
|
December 25, 2022
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Negative frequency in excited state TDDFT calculation
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4
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1387
|
December 22, 2022
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Error in dyson orbital calculation of CH3O anion
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1
|
781
|
December 22, 2022
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Mecp at ccsd level
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1
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694
|
December 21, 2022
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How to enhance iteration
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1
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803
|
December 19, 2022
|
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Interpretation of NTO's for SF-TD-DFT
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3
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1286
|
December 17, 2022
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Convergence failure in mecp
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1
|
777
|
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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3507
|
December 13, 2022
|
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How to calculate electron transfer between solute and solvent
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3
|
802
|
December 13, 2022
|
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Calculate freq for mecp structures
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3
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1052
|
December 11, 2022
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Error: Post-HF gradients are not available with implicit solvent models
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|
1
|
746
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
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2
|
903
|
December 6, 2022
|
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Keyword EXCHANGE is uninitialized in rem vector
|
|
10
|
1365
|
December 6, 2022
|
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Imaginary RPA root
|
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5
|
1623
|
December 6, 2022
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Symmetry change at frequency calculations
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6
|
1466
|
December 6, 2022
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|
Question about branching plane updating algorithm
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0
|
675
|
December 3, 2022
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Ordering of ASCI coefficients
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0
|
609
|
December 1, 2022
|
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File name length problem?
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1
|
903
|
November 30, 2022
|
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NMR calculation for only 1 type of atom
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5
|
978
|
November 30, 2022
|
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Core dumped in q-chem run
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|
4
|
1848
|
November 29, 2022
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Problem running Q-Chem: Key 'hf/nossa' is not known
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3
|
822
|
November 28, 2022
|
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Computational effort for solvent models
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3
|
775
|
November 26, 2022
|
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Splitting position is out of bounds
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3
|
736
|
November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
|
1028
|
November 23, 2022
|
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CMIRS / ISOSVP unexpected behavior
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6
|
1244
|
November 22, 2022
|
|
Dispersion for Hartree Fock
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|
4
|
966
|
November 22, 2022
|
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Having troubles in configuring remote servers for IQmol
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3
|
1373
|
November 21, 2022
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Matching SCF energies in QChem and Gaussian
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2
|
1545
|
November 21, 2022
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States for CDFT-CI
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2
|
1021
|
November 19, 2022
|
|
How to output electrostatic moments?
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3
|
1674
|
November 19, 2022
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