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TDDFT S0/T MECP optimization
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|
3
|
537
|
February 6, 2024
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Generate .fchk file after the completion of job
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1
|
472
|
January 31, 2024
|
|
Using Qchem files with Gaussian
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3
|
758
|
January 31, 2024
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Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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11
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2248
|
January 27, 2024
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Identify type of interactions from NCI plots
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1
|
532
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
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1
|
496
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
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4
|
2304
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
686
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
870
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
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|
3
|
651
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
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|
9
|
680
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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|
5
|
1022
|
January 10, 2024
|
|
Anharmonic freq
|
|
5
|
682
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
993
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
571
|
December 22, 2023
|
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Optimise in the prescence of an electric field
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2
|
741
|
December 22, 2023
|
|
Dimer system optimization
|
|
1
|
613
|
December 20, 2023
|
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Generation of NDOs and queries about NTOs
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|
12
|
1097
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
|
|
6
|
1141
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
577
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
652
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
|
|
3
|
1122
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
|
0
|
555
|
December 8, 2023
|
|
Facing problem with Imaginary frequency
|
|
4
|
1390
|
November 23, 2023
|
|
Strange errors in batch jobs
|
|
12
|
750
|
November 22, 2023
|
|
SMD Solvation Model
|
|
2
|
673
|
November 19, 2023
|
|
Symmetry of EOM-EE(EA)-CCSD
|
|
9
|
3090
|
November 17, 2023
|
|
Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
|
|
18
|
2946
|
November 17, 2023
|
|
Double hybrid density functional for excited state
|
|
2
|
577
|
November 16, 2023
|
|
Negative contribution in RAS-SF wavefunction decomposition
|
|
1
|
552
|
November 2, 2023
|