|
Negative frequency in excited state TDDFT calculation
|
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4
|
785
|
December 22, 2022
|
|
Error in dyson orbital calculation of CH3O anion
|
|
1
|
466
|
December 22, 2022
|
|
Mecp at ccsd level
|
|
1
|
418
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
547
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
743
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
442
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
|
|
4
|
2502
|
December 13, 2022
|
|
How to calculate electron transfer between solute and solvent
|
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3
|
447
|
December 13, 2022
|
|
Calculate freq for mecp structures
|
|
3
|
656
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
|
|
1
|
444
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
|
|
2
|
538
|
December 6, 2022
|
|
Keyword EXCHANGE is uninitialized in rem vector
|
|
10
|
678
|
December 6, 2022
|
|
Imaginary RPA root
|
|
5
|
970
|
December 6, 2022
|
|
Symmetry change at frequency calculations
|
|
6
|
644
|
December 6, 2022
|
|
Question about branching plane updating algorithm
|
|
0
|
424
|
December 3, 2022
|
|
Ordering of ASCI coefficients
|
|
0
|
370
|
December 1, 2022
|
|
File name length problem?
|
|
1
|
513
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
661
|
November 30, 2022
|
|
Core dumped in q-chem run
|
|
4
|
1069
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
|
3
|
487
|
November 28, 2022
|
|
Computational effort for solvent models
|
|
3
|
475
|
November 26, 2022
|
|
Splitting position is out of bounds
|
|
3
|
492
|
November 26, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
|
|
1
|
578
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
|
|
6
|
641
|
November 22, 2022
|
|
Dispersion for Hartree Fock
|
|
4
|
544
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
|
|
3
|
718
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
|
|
2
|
800
|
November 21, 2022
|
|
States for CDFT-CI
|
|
2
|
684
|
November 19, 2022
|
|
How to output electrostatic moments?
|
|
3
|
1071
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
1277
|
November 19, 2022
|