|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
236
|
November 26, 2024
|
|
Use existing MOs without new SCF cycle
|
|
2
|
292
|
November 22, 2024
|
|
How to set up a "water interaction" optimization calculation?
|
|
1
|
275
|
November 21, 2024
|
|
CASSCF Optimization?
|
|
3
|
303
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
237
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
249
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
280
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
248
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
305
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
318
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
235
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
427
|
November 3, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
431
|
November 1, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
226
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
246
|
October 29, 2024
|
|
TS search without exact hessian
|
|
5
|
274
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
278
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
207
|
October 25, 2024
|
|
Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
|
|
0
|
309
|
October 24, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
432
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
459
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
352
|
October 16, 2024
|
|
Q chem software
|
|
3
|
411
|
October 10, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
311
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
266
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
429
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
281
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
401
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
417
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
356
|
September 28, 2024
|