|
CCSD for core excited electrons
|
|
5
|
323
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
278
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
336
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
414
|
May 26, 2025
|
|
Crash during QMMM calculations
|
|
6
|
627
|
May 25, 2025
|
|
How to get NTO pictures or plots of molecules
|
|
1
|
265
|
May 18, 2025
|
|
Restart crashed SCF calculation
|
|
3
|
350
|
May 16, 2025
|
|
Simulating spectra with implicit solvent models
|
|
1
|
258
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
264
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
283
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
344
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
332
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
331
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
240
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
270
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
300
|
May 1, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
295
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
278
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
303
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
379
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
483
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
317
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
330
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
283
|
April 12, 2025
|
|
2D- Excited state Scan
|
|
1
|
281
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
|
|
5
|
273
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
458
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
|
4
|
314
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
532
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
|
|
2
|
308
|
March 31, 2025
|