|
"TransDip" printed out in the vibrational analysis
|
|
2
|
574
|
June 11, 2025
|
|
Wierd error in LIBOPT3
|
|
3
|
593
|
June 5, 2025
|
|
Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
790
|
June 4, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
|
|
2
|
530
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
529
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
796
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
614
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
440
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
566
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
709
|
May 26, 2025
|
|
Crash during QMMM calculations
|
|
6
|
1154
|
May 25, 2025
|
|
How to get NTO pictures or plots of molecules
|
|
1
|
508
|
May 18, 2025
|
|
Restart crashed SCF calculation
|
|
3
|
762
|
May 16, 2025
|
|
Simulating spectra with implicit solvent models
|
|
1
|
429
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
456
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
481
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
646
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
641
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
614
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
404
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
477
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
526
|
May 1, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
476
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
469
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
583
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
721
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
728
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
570
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
599
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
466
|
April 12, 2025
|