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Energy inconsistency with PySCF / adcc
|
|
3
|
344
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
269
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
269
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
301
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
284
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
316
|
April 2, 2026
|
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IRC calculation issue
|
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2
|
356
|
April 1, 2026
|
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NAC calculation
|
|
3
|
379
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
340
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
380
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
284
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
|
2
|
382
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
|
3
|
313
|
March 14, 2026
|
|
Memory and RICIS(D) calculations
|
|
4
|
315
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
410
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
651
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
337
|
March 5, 2026
|
|
Resolution of identity for CDFT?
|
|
6
|
394
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
422
|
February 28, 2026
|
|
Optimal settings for large DFT calculations
|
|
3
|
686
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
329
|
February 26, 2026
|
|
Geometry Optimization with SS_PCM
|
|
1
|
383
|
February 25, 2026
|
|
Thresh/s2thresh 14?
|
|
8
|
500
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
557
|
February 23, 2026
|
|
Symmetry in CCSD(T) frequency calculation
|
|
4
|
456
|
February 23, 2026
|
|
Symmetry of EOM-EA-CCSD. Significance?
|
|
1
|
367
|
February 21, 2026
|
|
Units of vibrational eigenvectors
|
|
2
|
452
|
February 20, 2026
|
|
EOM-EA-CCSD on a Excited state
|
|
1
|
315
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
312
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
368
|
February 20, 2026
|