|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
571
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
367
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
|
|
4
|
2024
|
December 13, 2022
|
|
How to calculate electron transfer between solute and solvent
|
|
3
|
365
|
December 13, 2022
|
|
Calculate freq for mecp structures
|
|
3
|
535
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
|
|
1
|
313
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
|
|
2
|
407
|
December 6, 2022
|
|
Keyword EXCHANGE is uninitialized in rem vector
|
|
10
|
530
|
December 6, 2022
|
|
Imaginary RPA root
|
|
5
|
814
|
December 6, 2022
|
|
Symmetry change at frequency calculations
|
|
6
|
498
|
December 6, 2022
|
|
Question about branching plane updating algorithm
|
|
0
|
349
|
December 3, 2022
|
|
Ordering of ASCI coefficients
|
|
0
|
302
|
December 1, 2022
|
|
File name length problem?
|
|
1
|
429
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
522
|
November 30, 2022
|
|
Core dumped in q-chem run
|
|
4
|
843
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
|
3
|
401
|
November 28, 2022
|
|
Computational effort for solvent models
|
|
3
|
387
|
November 26, 2022
|
|
Splitting position is out of bounds
|
|
3
|
379
|
November 26, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
|
|
1
|
448
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
|
|
6
|
514
|
November 22, 2022
|
|
Dispersion for Hartree Fock
|
|
4
|
434
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
|
|
3
|
558
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
|
|
2
|
641
|
November 21, 2022
|
|
States for CDFT-CI
|
|
2
|
466
|
November 19, 2022
|
|
How to output electrostatic moments?
|
|
3
|
843
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
983
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
|
|
3
|
330
|
November 18, 2022
|
|
Symmetry of normal modes
|
|
1
|
407
|
November 15, 2022
|
|
Memory And Server Configuration
|
|
0
|
273
|
November 14, 2022
|
|
Frequency Problem
|
|
4
|
448
|
November 12, 2022
|