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Changing the order of atoms
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|
1
|
675
|
February 23, 2023
|
|
Scan and bend constraint
|
|
1
|
584
|
February 23, 2023
|
|
Trying to evaluate performance of SOC calculations in TD-DFT methods
|
|
3
|
1318
|
February 23, 2023
|
|
MOs for a doublet system using Restricted open-shell
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|
1
|
623
|
February 23, 2023
|
|
Question for Standard nuclear orientation
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4
|
521
|
February 22, 2023
|
|
Cannot find IQmol support
|
|
4
|
692
|
February 21, 2023
|
|
Broken link in the webinar
|
|
0
|
348
|
February 17, 2023
|
|
How to obtain rpath
|
|
4
|
627
|
February 17, 2023
|
|
How to mix calculation methods for a big sized systems??
|
|
3
|
570
|
February 16, 2023
|
|
Possible error in the manual
|
|
3
|
390
|
February 16, 2023
|
|
How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
|
|
8
|
948
|
February 14, 2023
|
|
CCSD(T) calculations under big sized systems
|
|
2
|
721
|
February 14, 2023
|
|
EOM-CCSD NDO outut
|
|
3
|
650
|
February 13, 2023
|
|
Failed H2O simulation - Beginner
|
|
4
|
487
|
February 11, 2023
|
|
How to obtain IRC figure
|
|
3
|
857
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
|
|
2
|
544
|
February 10, 2023
|
|
Transition state from from reactant and product structures Vfile?
|
|
1
|
710
|
February 7, 2023
|
|
Fixed carbon nanotube and optimize chain water
|
|
3
|
429
|
February 6, 2023
|
|
Change in energy in electric field is not what I would expect?
|
|
2
|
569
|
February 4, 2023
|
|
System has a charge
|
|
10
|
563
|
February 3, 2023
|
|
Is Nucleus-field progress useful to chemists?
|
|
5
|
589
|
February 1, 2023
|
|
ASCI with SYMMETRY
|
|
1
|
371
|
January 30, 2023
|
|
Crash reporter still active?
|
|
2
|
362
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
|
|
2
|
578
|
January 19, 2023
|
|
Could not open driver file in ReadDriverFromDisk
|
|
1
|
556
|
January 18, 2023
|
|
Transition Dipole Moments for SA-SF-DFT
|
|
2
|
686
|
January 17, 2023
|
|
Dummy atom and pes_scan
|
|
5
|
590
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
500
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
527
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
795
|
January 10, 2023
|