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How to calculate electron transfer between solute and solvent
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3
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941
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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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1194
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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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863
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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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1034
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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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1576
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December 6, 2022
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Imaginary RPA root
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5
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1811
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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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1679
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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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795
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December 3, 2022
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Ordering of ASCI coefficients
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0
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727
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December 1, 2022
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File name length problem?
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1
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1046
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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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1136
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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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2074
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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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961
|
November 28, 2022
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Computational effort for solvent models
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3
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916
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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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866
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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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1191
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November 23, 2022
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CMIRS / ISOSVP unexpected behavior
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6
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1527
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November 22, 2022
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Dispersion for Hartree Fock
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4
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1142
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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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1571
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November 21, 2022
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Matching SCF energies in QChem and Gaussian
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2
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1769
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November 21, 2022
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States for CDFT-CI
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2
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1132
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November 19, 2022
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How to output electrostatic moments?
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3
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1883
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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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2404
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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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806
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November 18, 2022
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Symmetry of normal modes
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1
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844
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November 15, 2022
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Memory And Server Configuration
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0
|
687
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November 14, 2022
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Frequency Problem
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4
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1039
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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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2441
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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
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1643
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November 10, 2022
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Not clear about solvent_data file as an input of SMD model
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5
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1788
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November 4, 2022
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