|
CDFT block set up
|
|
1
|
350
|
May 7, 2026
|
|
New basis set - excited states of Argon
|
|
3
|
428
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
389
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
|
|
3
|
502
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
|
1
|
333
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
478
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
387
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
|
0
|
328
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
337
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
339
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
451
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
439
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
374
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
362
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
409
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
371
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
405
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
475
|
April 1, 2026
|
|
NAC calculation
|
|
3
|
476
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
427
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
485
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
371
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
488
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
390
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
|
|
4
|
397
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
506
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
725
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
419
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
484
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
520
|
February 28, 2026
|