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How to obtain rpath
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4
|
480
|
February 17, 2023
|
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How to mix calculation methods for a big sized systems??
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3
|
388
|
February 16, 2023
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Possible error in the manual
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3
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304
|
February 16, 2023
|
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How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
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8
|
653
|
February 14, 2023
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CCSD(T) calculations under big sized systems
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2
|
538
|
February 14, 2023
|
|
EOM-CCSD NDO outut
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3
|
485
|
February 13, 2023
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Failed H2O simulation - Beginner
|
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4
|
350
|
February 11, 2023
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How to obtain IRC figure
|
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3
|
635
|
February 11, 2023
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Failed to read orbitals in a triplet PP calculation
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2
|
404
|
February 10, 2023
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Transition state from from reactant and product structures Vfile?
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1
|
539
|
February 7, 2023
|
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Fixed carbon nanotube and optimize chain water
|
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3
|
336
|
February 6, 2023
|
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Change in energy in electric field is not what I would expect?
|
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2
|
436
|
February 4, 2023
|
|
System has a charge
|
|
10
|
415
|
February 3, 2023
|
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Is Nucleus-field progress useful to chemists?
|
|
5
|
453
|
February 1, 2023
|
|
ASCI with SYMMETRY
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1
|
289
|
January 30, 2023
|
|
Crash reporter still active?
|
|
2
|
280
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
|
|
2
|
462
|
January 19, 2023
|
|
Could not open driver file in ReadDriverFromDisk
|
|
1
|
417
|
January 18, 2023
|
|
Transition Dipole Moments for SA-SF-DFT
|
|
2
|
495
|
January 17, 2023
|
|
Dummy atom and pes_scan
|
|
5
|
410
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
346
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
420
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
558
|
January 10, 2023
|
|
Frequency calculation not completing
|
|
3
|
568
|
January 7, 2023
|
|
Seam ponit only
|
|
1
|
410
|
December 29, 2022
|
|
Optimization problem in mecp
|
|
1
|
465
|
December 25, 2022
|
|
Negative frequency in excited state TDDFT calculation
|
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4
|
577
|
December 22, 2022
|
|
Error in dyson orbital calculation of CH3O anion
|
|
1
|
383
|
December 22, 2022
|
|
Mecp at ccsd level
|
|
1
|
351
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
394
|
December 19, 2022
|