|
aug-cc-pV5Z with external charges
|
|
3
|
405
|
May 13, 2026
|
|
New basis set - excited states of Argon
|
|
3
|
456
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
424
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
|
|
3
|
530
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
|
1
|
350
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
507
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
425
|
April 24, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
371
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
358
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
480
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
460
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
409
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
381
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
445
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
391
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
426
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
499
|
April 1, 2026
|
|
NAC calculation
|
|
3
|
502
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
465
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
514
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
393
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
514
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
407
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
|
|
4
|
426
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
547
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
748
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
438
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
518
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
543
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
|
|
3
|
761
|
February 28, 2026
|