| 1:18:01 AM PDT - Tue, Oct 21st 2014 |
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Attempt 2 - attempting to ignore the wiki notation:
Test: autosyn
Output diff:
45c45
< Effective nuclear repulsion energy (a.u.) 4265.6221
---
> Effective nuclear repulsion energy (a.u.) 4265.6222
===
Test: bsse_dft_trimer
Output diff:
27c27
< P.Frequency 162 230 354 485 616 717
---
> P.Frequency 162 229 354 485 616 717
===
Test: cosmo_h3co
83,84c83,84
< h 0.4929 -1.8393 1.9074
< h -1.8393 0.4929 1.9074
---
> h 0.4928 -1.8393 1.9074
> h -1.8393 0.4928 1.9074
===
Test h2o_diag_to_cg_ub3lyp:
Output diff:
2c2
< Total DFT energy = -75.79890
---
> Total DFT energy = -75.79889
===
Test: oh2
Output diff:
2c2
< Total SCF energy = -67.01054
---
> Total SCF energy = -76.01054
===
Test: dft_cr2
Output diff:
25c25
< Effective nuclear repulsion energy (a.u.) 180.3590
---
> Effective nuclear repulsion energy (a.u.) 180.3591
34c34
< Effective nuclear repulsion energy (a.u.) 180.3312
---
> Effective nuclear repulsion energy (a.u.) 180.3313
42,43c42,43
< Effective nuclear repulsion energy (a.u.) 180.3312
< Effective nuclear repulsion energy (a.u.) 180.3312
---
> Effective nuclear repulsion energy (a.u.) 180.3313
> Effective nuclear repulsion energy (a.u.) 180.3313
===
Test: dft_x
Output diff:
21c21
< Effective nuclear repulsion energy (a.u.) 40.1201
---
> Effective nuclear repulsion energy (a.u.) 40.1199
45c45
< H 1.9714 1.9436 0.0000
---
> H 1.9714 1.9437 0.0000
84c84
< H -1.5528 -2.0650 0.0000
---
> H -1.5527 -2.0650 0.0000
103c103
< H -1.5528 -2.0650 0.0000
---
> H -1.5527 -2.0650 0.0000
108c108
< C -0.0019 -0.0037 0.0000
---
> C -0.0020 -0.0037 0.0000
===
Test: dielsalder
Output diff:
458,459c458,459
< C -0.0007 -0.0011 -0.0003
< C -0.0007 -0.0011 0.0003
---
> C -0.0006 -0.0011 -0.0003
> C -0.0006 -0.0011 0.0003
===
Test: dft_ozone
Output diff:
9,10c9,10
< O 0.0000 -0.0715 -0.0413
< O 0.0000 0.0715 -0.0413
---
> O 0.0000 -0.0715 -0.0414
> O 0.0000 0.0715 -0.0414
===
Test: sadsmall
Output diff:
76c76
< o 0.2090 -1.4478 0.0000
---
> o 0.2091 -1.4478 0.0000
===
Test: pspw
Output diff:
3c3
< Total PSPW energy : -22.81402
---
> Total PSPW energy : -22.76985
6c6
< Total PSPW energy : -21.61074
---
> Total PSPW energy : -21.58623
===
Test: pspw_md
Output diff:
8c8
< Total PSPW energy : -14.32395
---
> Total PSPW energy : -14.32394
11c11
< Total PSPW energy : -14.12140
---
> Total PSPW energy : -14.12141
===
Test: paw
Output diff:
3,4c3,4
< Total PAW energy : -75.79997
< Total PAW energy : -75.79997
---
> Total PAW energy : -75.80490
> Total PAW energy : -75.80490
6,7c6,7
< Total PAW energy : -75.79997
< Total PAW energy : -75.79997
---
> Total PAW energy : -75.80488
> Total PAW energy : -75.80490
===
Test: dft_xdm1
Output diff:
28c28
< O -0.0688 -2.9682 0.0000
---
> O -0.0687 -2.9682 0.0000
===
Test: tce_cr_eom_t_ch_rohf
Output diff:
8,9d7
< CR-EOMCCSD(T) total energy / hartree = -38.2675765
< CR-EOMCCSD(T) total energy / hartree = -38.2255642
11a10,11
> CR-EOMCCSD(T) total energy / hartree = -38.2675765
> CR-EOMCCSD(T) total energy / hartree = -38.2255642
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