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Crash with NO_REORIENT
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|
4
|
277
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
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3
|
252
|
April 7, 2026
|
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Issue with BR89
|
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3
|
280
|
April 2, 2026
|
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IRC calculation issue
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2
|
319
|
April 1, 2026
|
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NAC calculation
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3
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339
|
March 27, 2026
|
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How to generate FCIDump file
|
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3
|
308
|
March 25, 2026
|
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SCF convergence problem in CDFT-CI calculation
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3
|
349
|
March 24, 2026
|
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Strange outcome in RAS-SF calculation
|
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0
|
264
|
March 17, 2026
|
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Speeding up ADC(2) calculations
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2
|
329
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
|
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3
|
289
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
287
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
|
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0
|
371
|
March 8, 2026
|
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SOC for unrestricted TDDFT
|
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3
|
601
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
306
|
March 5, 2026
|
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Resolution of identity for CDFT?
|
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6
|
347
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
390
|
February 28, 2026
|
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Optimal settings for large DFT calculations
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3
|
658
|
February 28, 2026
|
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
305
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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|
1
|
346
|
February 25, 2026
|
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Thresh/s2thresh 14?
|
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8
|
458
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
519
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
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4
|
397
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
|
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1
|
343
|
February 21, 2026
|
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Units of vibrational eigenvectors
|
|
2
|
416
|
February 20, 2026
|
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EOM-EA-CCSD on a Excited state
|
|
1
|
288
|
February 20, 2026
|
|
ROKS emission energy with nonequilibrium solvent
|
|
0
|
288
|
February 20, 2026
|
|
Dyson orbital using EOMCCSDT-IP
|
|
1
|
336
|
February 20, 2026
|
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Frequency calculation speedup
|
|
1
|
472
|
February 19, 2026
|
|
What is the correct input for the GEOM_OPT_MODE
|
|
2
|
365
|
February 19, 2026
|
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Large number of imaginary frequencies with ROKS and delta SCF
|
|
1
|
351
|
February 19, 2026
|