|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
18
|
4817
|
May 25, 2026
|
|
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)
|
|
1
|
1851
|
May 22, 2026
|
|
Restarting finite difference frequency jobs
|
|
4
|
1869
|
May 18, 2026
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
4
|
767
|
May 18, 2026
|
|
aug-cc-pV5Z with external charges
|
|
3
|
438
|
May 13, 2026
|
|
CDFT block set up
|
|
1
|
392
|
May 7, 2026
|
|
New basis set - excited states of Argon
|
|
3
|
483
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
452
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
|
|
3
|
570
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
|
1
|
377
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
537
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
459
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
|
0
|
381
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
390
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
376
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
511
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
479
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
438
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
401
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
470
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
408
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
446
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
536
|
April 1, 2026
|
|
NAC calculation
|
|
3
|
529
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
488
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
537
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
411
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
539
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
429
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
|
|
4
|
444
|
March 11, 2026
|