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The pseudopotential problem of heavy elements
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|
0
|
1094
|
January 17, 2018
|
|
Is there parallelization for ccsd calculation in Psi4?
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|
7
|
2148
|
May 1, 2018
|
|
Transition state search
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1
|
1134
|
April 27, 2018
|
|
Initial guess for CC3 calculations
|
|
2
|
741
|
April 27, 2018
|
|
F-SAPT post-processing issue
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|
2
|
767
|
April 26, 2018
|
|
Problems to read ECP
|
|
3
|
1220
|
April 24, 2018
|
|
TDDFT calculations in PSI4
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|
3
|
1725
|
April 23, 2018
|
|
How to get .molden or .fchk from PSIMRCC?
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|
5
|
989
|
April 21, 2018
|
|
Molecule in uniform electric field
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2
|
2922
|
April 20, 2018
|
|
Basis set for Ag
|
|
2
|
819
|
April 15, 2018
|
|
The sample 'scf-response1' gives errors
|
|
5
|
712
|
April 10, 2018
|
|
Choose Multipole Expansion Center
|
|
5
|
788
|
April 10, 2018
|
|
Use fractional charge in calculation
|
|
1
|
968
|
April 9, 2018
|
|
Time performance of SAPT with external point charges
|
|
6
|
1350
|
April 5, 2018
|
|
Issue with integrals
|
|
2
|
825
|
March 28, 2018
|
|
EOM-CC3 strange default logic?
|
|
2
|
784
|
March 19, 2018
|
|
SCF problems! Please Help!
|
|
20
|
2184
|
March 17, 2018
|
|
OEPROP after dropping electron from HOMO
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|
2
|
735
|
March 16, 2018
|
|
Issues with FISAPT module in Gold complex calculations
|
|
0
|
757
|
March 13, 2018
|
|
BasisSetNotFound:
|
|
3
|
919
|
February 18, 2018
|
|
UKS cannot compute VV10 or GRAC corrections?
|
|
7
|
1065
|
February 3, 2018
|
|
Problem with running a plugin
|
|
0
|
735
|
January 28, 2018
|
|
Non-Covalent Interactions - SCF failing for water-oxygen dimer
|
|
2
|
1459
|
January 27, 2018
|
|
Do frequencies dependent on the dertype setting?
|
|
5
|
847
|
January 26, 2018
|
|
How to obtain the One-electron overlap matrix
|
|
5
|
1812
|
January 25, 2018
|
|
Error in the input: MPWB95
|
|
1
|
783
|
January 24, 2018
|
|
Questions about guess read
|
|
9
|
2936
|
January 22, 2018
|
|
SAPT(DFT) gone?
|
|
3
|
1967
|
January 21, 2018
|
|
SAPT calculation
|
|
1
|
735
|
January 20, 2018
|
|
Cannot use Pualy's natural coordiantes to optimize geometry
|
|
1
|
657
|
January 18, 2018
|