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Terminate called after throwing an instance of 'std::runtime_error'
|
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4
|
3333
|
December 13, 2022
|
|
How to calculate electron transfer between solute and solvent
|
|
3
|
691
|
December 13, 2022
|
|
Calculate freq for mecp structures
|
|
3
|
914
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
|
|
1
|
649
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
|
|
2
|
786
|
December 6, 2022
|
|
Keyword EXCHANGE is uninitialized in rem vector
|
|
10
|
1188
|
December 6, 2022
|
|
Imaginary RPA root
|
|
5
|
1470
|
December 6, 2022
|
|
Symmetry change at frequency calculations
|
|
6
|
1186
|
December 6, 2022
|
|
Question about branching plane updating algorithm
|
|
0
|
594
|
December 3, 2022
|
|
Ordering of ASCI coefficients
|
|
0
|
524
|
December 1, 2022
|
|
File name length problem?
|
|
1
|
759
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
863
|
November 30, 2022
|
|
Core dumped in q-chem run
|
|
4
|
1656
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
|
3
|
719
|
November 28, 2022
|
|
Computational effort for solvent models
|
|
3
|
673
|
November 26, 2022
|
|
Splitting position is out of bounds
|
|
3
|
660
|
November 26, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
|
|
1
|
894
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
|
|
6
|
993
|
November 22, 2022
|
|
Dispersion for Hartree Fock
|
|
4
|
820
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
|
|
3
|
1182
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
|
|
2
|
1372
|
November 21, 2022
|
|
States for CDFT-CI
|
|
2
|
921
|
November 19, 2022
|
|
How to output electrostatic moments?
|
|
3
|
1523
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
1935
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
|
|
3
|
590
|
November 18, 2022
|
|
Symmetry of normal modes
|
|
1
|
640
|
November 15, 2022
|
|
Memory And Server Configuration
|
|
0
|
479
|
November 14, 2022
|
|
Frequency Problem
|
|
4
|
804
|
November 12, 2022
|
|
Cannot generate internal coordinates for geometry optimization
|
|
13
|
1578
|
November 10, 2022
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
|
|
2
|
1339
|
November 10, 2022
|