|
TDDFT SOC results
|
|
3
|
435
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
327
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
|
0
|
303
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
315
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
303
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
412
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
409
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
340
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
334
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
371
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
341
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
375
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
437
|
April 1, 2026
|
|
NAC calculation
|
|
3
|
452
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
400
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
451
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
348
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
450
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
369
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
|
|
4
|
373
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
472
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
703
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
394
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
453
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
482
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
|
|
3
|
728
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
390
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
|
|
1
|
457
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
584
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
623
|
February 23, 2026
|