Possible error in TDDFT Gradient

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Just Got Here
Threads 1
Posts 2
@Mernst: Thank you for confiming. grid xfine should have no effect, since this should be a HF calculation.

@Niri: I suppose the latest snapshot contains the patches released for my version. I thus think for this issue, it is not useful to apply those patches and recompile my copy?

Concerning your second post: With no freezing, everything seems to be fine. Freezing two core orbitals greatly exacerbates the error, see below horizontal line.

I am chiefly concerned with RPA, where at least for the virtuals the same problem seems to exist. However, for CIS I could compare the existing implementation in ORCA.



The following results have been obtained using the same input as above, except for omitting, or replacing the freezing line by virt 2, core 2, or both - as appropriate.
none/ana:                         TDDFT ENERGY GRADIENTS
none/ana-
none/ana-    atom               coordinates                        gradient
none/ana-                 x          y          z           x          y          z
none/ana-   1 Be     -0.500000  -0.020000  -0.010000    7.291976   0.809286   5.284318
none/ana-   2 Be      0.500000  -0.020000  -0.010000   -7.249933   3.004841  -6.211452
none/ana-   3 H      -0.500000  -0.020000   0.690000    1.212830  -0.558311  -6.886222
none/ana-   4 H       0.500000   0.180000  -0.610000   -1.254873  -3.255815   7.813357
--
none/num:                         TDDFT ENERGY GRADIENTS
none/num-
none/num-    atom               coordinates                        gradient
none/num-                 x          y          z           x          y          z
none/num-   1 Be     -0.500000  -0.020000  -0.010000    7.294522   0.808303   5.284596
none/num-   2 Be      0.500000  -0.020000  -0.010000   -7.251702   3.003468  -6.211317
none/num-   3 H      -0.500000  -0.020000   0.690000    1.211959  -0.557347  -6.885835
none/num-   4 H       0.500000   0.180000  -0.610000   -1.254779  -3.254424   7.812556
--
core/ana:                         TDDFT ENERGY GRADIENTS
core/ana-
core/ana-    atom               coordinates                        gradient
core/ana-                 x          y          z           x          y          z
core/ana-   1 Be     -0.500000  -0.020000  -0.010000   13.267058   0.934942   5.551076
core/ana-   2 Be      0.500000  -0.020000  -0.010000  -13.005705   3.066677  -6.110679
core/ana-   3 H      -0.500000  -0.020000   0.690000    1.574466  -0.567779  -7.754693
core/ana-   4 H       0.500000   0.180000  -0.610000   -1.835818  -3.433840   8.314296
--
core/num:                         TDDFT ENERGY GRADIENTS
core/num-
core/num-    atom               coordinates                        gradient
core/num-                 x          y          z           x          y          z
core/num-   1 Be     -0.500000  -0.020000  -0.010000    7.294510   0.808444   5.284515
core/num-   2 Be      0.500000  -0.020000  -0.010000   -7.251686   3.003588  -6.211186
core/num-   3 H      -0.500000  -0.020000   0.690000    1.212113  -0.557457  -6.885957
core/num-   4 H       0.500000   0.180000  -0.610000   -1.254938  -3.254576   7.812628
--
virt/ana:                         TDDFT ENERGY GRADIENTS
virt/ana-
virt/ana-    atom               coordinates                        gradient
virt/ana-                 x          y          z           x          y          z
virt/ana-   1 Be     -0.500000  -0.020000  -0.010000    7.274093   0.804309   5.306119
virt/ana-   2 Be      0.500000  -0.020000  -0.010000   -7.226557   3.004583  -6.231942
virt/ana-   3 H      -0.500000  -0.020000   0.690000    1.220940  -0.550613  -6.921864
virt/ana-   4 H       0.500000   0.180000  -0.610000   -1.268477  -3.258278   7.847687
--
virt/num:                         TDDFT ENERGY GRADIENTS
virt/num-
virt/num-    atom               coordinates                        gradient
virt/num-                 x          y          z           x          y          z
virt/num-   1 Be     -0.500000  -0.020000  -0.010000    7.294946   0.808334   5.284754
virt/num-   2 Be      0.500000  -0.020000  -0.010000   -7.252036   3.003535  -6.211470
virt/num-   3 H      -0.500000  -0.020000   0.690000    1.211833  -0.557386  -6.885883
virt/num-   4 H       0.500000   0.180000  -0.610000   -1.254743  -3.254483   7.812599
--
vico/ana:                         TDDFT ENERGY GRADIENTS
vico/ana-
vico/ana-    atom               coordinates                        gradient
vico/ana-                 x          y          z           x          y          z
vico/ana-   1 Be     -0.500000  -0.020000  -0.010000   13.228743   0.931501   5.579964
vico/ana-   2 Be      0.500000  -0.020000  -0.010000  -12.961909   3.072499  -6.144026
vico/ana-   3 H      -0.500000  -0.020000   0.690000    1.586143  -0.560906  -7.802049
vico/ana-   4 H       0.500000   0.180000  -0.610000   -1.852976  -3.443094   8.366112
--
vico/num:                         TDDFT ENERGY GRADIENTS
vico/num-
vico/num-    atom               coordinates                        gradient
vico/num-                 x          y          z           x          y          z
vico/num-   1 Be     -0.500000  -0.020000  -0.010000    7.294871   0.808349   5.284761
vico/num-   2 Be      0.500000  -0.020000  -0.010000   -7.251956   3.003556  -6.211488
vico/num-   3 H      -0.500000  -0.020000   0.690000    1.211883  -0.557390  -6.885958
vico/num-   4 H       0.500000   0.180000  -0.610000   -1.254797  -3.254516   7.812684


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC