|
Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
182
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
|
|
1
|
175
|
June 19, 2025
|
|
"TransDip" printed out in the vibrational analysis
|
|
2
|
243
|
June 11, 2025
|
|
Optimal settings for large DFT calculations
|
|
1
|
305
|
June 10, 2025
|
|
Wierd error in LIBOPT3
|
|
3
|
250
|
June 5, 2025
|
|
Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
312
|
June 4, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
|
|
2
|
259
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
245
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
328
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
286
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
236
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
272
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
348
|
May 26, 2025
|
|
Crash during QMMM calculations
|
|
6
|
353
|
May 25, 2025
|
|
How to get NTO pictures or plots of molecules
|
|
1
|
218
|
May 18, 2025
|
|
Restart crashed SCF calculation
|
|
3
|
274
|
May 16, 2025
|
|
Simulating spectra with implicit solvent models
|
|
1
|
220
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
228
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
240
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
294
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
290
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
282
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
195
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
228
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
249
|
May 1, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
241
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
220
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
254
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
316
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
443
|
April 21, 2025
|