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Trying to evaluate performance of SOC calculations in TD-DFT methods
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3
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3083
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February 23, 2023
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MOs for a doublet system using Restricted open-shell
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1
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1241
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February 23, 2023
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Question for Standard nuclear orientation
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4
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874
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February 22, 2023
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Cannot find IQmol support
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4
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1199
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February 21, 2023
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Broken link in the webinar
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0
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576
|
February 17, 2023
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How to obtain rpath
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4
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984
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February 17, 2023
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How to mix calculation methods for a big sized systems??
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3
|
981
|
February 16, 2023
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Possible error in the manual
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3
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629
|
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
|
1593
|
February 14, 2023
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CCSD(T) calculations under big sized systems
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2
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1075
|
February 14, 2023
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EOM-CCSD NDO outut
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3
|
1038
|
February 13, 2023
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Failed H2O simulation - Beginner
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4
|
864
|
February 11, 2023
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How to obtain IRC figure
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3
|
1415
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
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2
|
829
|
February 10, 2023
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Transition state from from reactant and product structures Vfile?
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1
|
1097
|
February 7, 2023
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Fixed carbon nanotube and optimize chain water
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3
|
710
|
February 6, 2023
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Change in energy in electric field is not what I would expect?
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2
|
968
|
February 4, 2023
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System has a charge
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10
|
1020
|
February 3, 2023
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Is Nucleus-field progress useful to chemists?
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5
|
970
|
February 1, 2023
|
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ASCI with SYMMETRY
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1
|
638
|
January 30, 2023
|
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Crash reporter still active?
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|
2
|
644
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
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|
2
|
959
|
January 19, 2023
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Could not open driver file in ReadDriverFromDisk
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1
|
815
|
January 18, 2023
|
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Transition Dipole Moments for SA-SF-DFT
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2
|
1109
|
January 17, 2023
|
|
Dummy atom and pes_scan
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|
5
|
974
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
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|
3
|
924
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
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1
|
764
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
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10
|
1504
|
January 10, 2023
|
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Frequency calculation not completing
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3
|
1218
|
January 7, 2023
|
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Seam ponit only
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1
|
905
|
December 29, 2022
|