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How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?
|
|
4
|
231
|
April 5, 2020
|
|
sSAPT0 issues: out of disk
|
|
5
|
610
|
January 21, 2020
|
|
SAPT (DFT) m062x
|
|
3
|
527
|
November 20, 2019
|
|
SAPT PSIO Error - Scratch to Blame?
|
|
2
|
447
|
January 13, 2020
|
|
What do the cube-files in I-SAPT visualize?
|
|
8
|
425
|
November 6, 2019
|
|
Unbelievable induction energy in SAPT0
|
|
4
|
362
|
November 4, 2019
|
|
Fatal Error: A Matrix is not SPD
|
|
9
|
918
|
December 28, 2019
|
|
Troubles in SAPT calculation
|
|
1
|
302
|
October 28, 2019
|
|
DLU solver did not converge
|
|
0
|
265
|
October 27, 2019
|
|
F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD)
|
|
1
|
299
|
October 22, 2019
|
|
Is SAPT energy the hydrogen bond energy?
|
|
2
|
341
|
October 16, 2019
|
|
Running I-SAPT with molecule created "from_array"
|
|
1
|
269
|
October 7, 2019
|
|
57/5000 I work transition metals dimer. psi4 missing the number of electrons
|
|
7
|
314
|
December 3, 2019
|
|
'Failed to converge' in sapt calculation
|
|
7
|
855
|
September 19, 2019
|
|
About SAPT (DFT)
|
|
3
|
712
|
September 16, 2019
|
|
The total binding energy in SAPT energy decomposition turns out to be positive
|
|
7
|
753
|
September 3, 2019
|
|
Atomic numbers limit in SAPT?
|
|
7
|
335
|
November 1, 2019
|
|
SAPT with ECP for Iodine atom
|
|
3
|
705
|
August 3, 2019
|
|
SAPT (DFT) issues
|
|
1
|
628
|
July 26, 2019
|
|
Bug in the E(30)ind SAPT correction?
|
|
2
|
281
|
July 12, 2019
|
|
Higher order SAPT with RI for heavier elements
|
|
1
|
412
|
May 23, 2019
|
|
Unusually High Electrostatic Energy for Ionic Systems w/ SAPT2+3?
|
|
5
|
370
|
May 14, 2019
|
|
MinAO file extension
|
|
1
|
289
|
May 9, 2019
|
|
SAPT(DFT) wB97X-V Error
|
|
6
|
692
|
May 2, 2019
|
|
Interaction between transition metal and waters
|
|
2
|
321
|
May 2, 2019
|
|
Is this statement about the SAPT analysis true?
|
|
11
|
577
|
June 13, 2019
|
|
sSAPT Scaling term and F-SAPT
|
|
3
|
436
|
April 12, 2019
|
|
F/I SAPT0 problem with three fragments
|
|
1
|
685
|
April 5, 2019
|
|
Open-shell sapt calaculation
|
|
13
|
736
|
May 26, 2019
|
