|
How to do PES of a specific singlet excited state
|
|
2
|
858
|
June 2, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
|
|
2
|
578
|
May 31, 2025
|
|
Open Shell MBD forces
|
|
1
|
571
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
|
8
|
881
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
676
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
483
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
699
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
761
|
May 26, 2025
|
|
Crash during QMMM calculations
|
|
6
|
1226
|
May 25, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
|
2
|
985
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
4
|
1690
|
May 18, 2025
|
|
How to get NTO pictures or plots of molecules
|
|
1
|
549
|
May 18, 2025
|
|
Restart crashed SCF calculation
|
|
3
|
819
|
May 16, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
1035
|
May 14, 2025
|
|
Simulating spectra with implicit solvent models
|
|
1
|
472
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
487
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
526
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
699
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
690
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
668
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
441
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
519
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
567
|
May 1, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
511
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
511
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
797
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
791
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
617
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
644
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
505
|
April 12, 2025
|