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Scan printing unexpected energies
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3
|
421
|
May 1, 2023
|
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The error about the .out file "Error in gen_scfman"
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3
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1455
|
April 28, 2023
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How to generate wfn file with ECP
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6
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1153
|
April 27, 2023
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How to set spin number in CDFT?
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1
|
510
|
April 24, 2023
|
|
Calculation of Van der Vaals Volume
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1
|
414
|
April 24, 2023
|
|
Optimization error
|
|
1
|
709
|
April 21, 2023
|
|
TDDFT Excitation Energies
|
|
1
|
536
|
April 18, 2023
|
|
Rigid PES Scan for ground and excited states
|
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3
|
663
|
April 7, 2023
|
|
Harmonic frequencies for excited states using EOM-CCSD
|
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2
|
432
|
March 29, 2023
|
|
Parellel execution of SGM-QLS calculations
|
|
0
|
493
|
March 28, 2023
|
|
Choosing EOM reference SCF states
|
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7
|
761
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
|
3
|
620
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
413
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
399
|
March 23, 2023
|
|
Irc set? rpath?
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1
|
537
|
March 20, 2023
|
|
DFT analytic frequency calculation with CPCM fails
|
|
3
|
632
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
|
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3
|
565
|
March 18, 2023
|
|
Best way to copy opt geomety to other job
|
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1
|
560
|
March 18, 2023
|
|
Fixed atom and PES
|
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1
|
414
|
March 18, 2023
|
|
Mecp point calculation
|
|
0
|
378
|
March 16, 2023
|
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Locating transition structures using free energy
|
|
1
|
451
|
March 15, 2023
|
|
Questions regarding libwfa job control
|
|
10
|
968
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
|
|
1
|
507
|
March 12, 2023
|
|
Q-Chem License Query
|
|
1
|
388
|
March 9, 2023
|
|
How to obtain mass-weighted coordinate
|
|
2
|
876
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
|
1
|
544
|
March 4, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
663
|
March 4, 2023
|
|
Using solvent in the Freezing String Method
|
|
8
|
630
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
|
|
1
|
398
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
|
|
5
|
535
|
February 23, 2023
|