|
"TransDip" printed out in the vibrational analysis
|
|
2
|
390
|
June 11, 2025
|
|
Wierd error in LIBOPT3
|
|
3
|
386
|
June 5, 2025
|
|
Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
534
|
June 4, 2025
|
|
How to do PES of a specific singlet excited state
|
|
2
|
592
|
June 2, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
|
|
2
|
382
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
394
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
496
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
426
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
349
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
415
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
530
|
May 26, 2025
|
|
Crash during QMMM calculations
|
|
6
|
847
|
May 25, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
|
2
|
641
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
4
|
1335
|
May 18, 2025
|
|
How to get NTO pictures or plots of molecules
|
|
1
|
354
|
May 18, 2025
|
|
Restart crashed SCF calculation
|
|
3
|
516
|
May 16, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
698
|
May 14, 2025
|
|
Simulating spectra with implicit solvent models
|
|
1
|
319
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
331
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
355
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
450
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
425
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
445
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
300
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
358
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
376
|
May 1, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
3578
|
April 30, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
376
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
353
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
392
|
April 29, 2025
|