B97M-V in MRCC shows problem (No NL VV10 correction?)

More
7 months 4 weeks ago - 7 months 4 weeks ago #694 by houqq
Hi All,

Recent day, I have done a lot DFT tests by MRCC.

I have found that in MRCC(only test 2019-02-09 version), B97M-V shows problem, see the below information:


B97M-V
orca ri -1772.685725188(SCF) + 0.830147662(NL-VV10)
-1771.855577525(final total energy)
psi4 ri -1771.856441776(SCF + NL-VV10)
mrcc ri -1772.686154693(total energy SCF only? No NL VV10?)
orca ri -1772.685725188(SCF) + 0.830147662(NL-VV10)

We will see orca and psi4 given very similar B97M-V total energy, but MRCC seems only give the SCF level energy(see orca scf energy) without the NL-VV10 energy.

Please kindly review, below is my test input file.

# DF-RKS
basis=cc-pvdz
dfbasis scf=auto
calc=B97M-V
mem=5000MB
agrid=LD0302
rgrid=GC
grtol=12
mult=1

unit=angs
geom=xyz
50

Cl 6.34521733583766 -12.37818159397660 3.69994999160825
C 4.66979937058832 -12.10969116050836 4.08547190299213
C 3.84145883122802 -13.20965985450063 4.25426759680683
C 2.47917184178284 -13.05612483360260 4.53387143632989
C 2.01601309038677 -11.76464492941988 4.62334952118749
O 0.74165494209360 -11.33579186996449 4.87367443671655
C 0.75062478798259 -9.94706055849668 4.56222420740014
O 2.10526221154286 -9.51727158839657 4.55610388521027
C 2.84166508123234 -10.66430565109534 4.43590523902148
C 4.19779741956806 -10.77923972056603 4.17022268989874
N 5.04187323746551 -9.68265290610526 3.92081808260919
C 4.70861916307750 -8.38257516417047 4.29571723580207
C 4.32923606256931 -8.07124920686987 5.60919957721694
C 3.98143773927780 -6.75666306126315 5.83120756808120
N 4.00012963450985 -5.81035061245563 4.88480524397133
C 4.42149786108462 -6.21416419054489 3.68751433003136
N 4.48907878793066 -5.32297952343018 2.64833356988992
C 3.92157562902462 -4.04773088531067 2.48645546731265
C 2.99353520475517 -3.48378867640111 3.36014309846460
C 2.44861164072052 -2.24446400867747 3.03089150584624
C 2.80500094419369 -1.56533622628823 1.87826933703440
C 3.74343451753461 -2.12382278966734 0.99514289888983
C 4.29063423406472 -3.36669208147589 1.31813197512443
N 4.13825050099197 -1.41548848816830 -0.15681945119448
C 3.08427032629807 -0.80464839163061 -0.96228199847687
C 3.70315150538257 0.20311042552443 -1.92195815016887
O 4.66513956519727 -0.40772862421498 -2.75778138967884
C 5.69486985129844 -0.98759553922037 -1.98523163230644
C 5.15434150062369 -2.01720426700034 -1.00232099001711
N 4.80000799995964 -7.46126467067584 3.34697225164895
H 4.26651287579484 -14.20274103760045 4.15422264409137
H 1.82004698198723 -13.90600116019706 4.66961798177224
H 0.30944414010597 -9.78315905213741 3.56927484806735
H 0.20376635625044 -9.39932234240534 5.32960733644774
H 5.51311796084216 -9.71389991226893 3.02412324145319
H 4.30695445223882 -8.82124653464994 6.39021434509335
H 3.66086566644346 -6.42494652809864 6.81777634030631
H 4.87642266912362 -5.73953112254011 1.81458494400831
H 2.71092184998819 -3.99652064209562 4.26902448623356
H 1.72980694656503 -1.79127697427218 3.70905449907976
H 2.38458371677148 -0.58437462925789 1.68014889639323
H 5.00039994257599 -3.84671604997876 0.65309980069614
H 2.53554612075057 -1.57199016679591 -1.53717314602867
H 2.36878550169840 -0.29139050052548 -0.31823182902248
H 2.94221287355947 0.63162216862229 -2.58146080032789
H 4.16824116891428 1.01366963890284 -1.33620863639395
H 6.38628878346132 -1.46707033876858 -2.68454494309832
H 6.23593393022294 -0.20668540988867 -1.42597196556777
H 5.98641767994250 -2.36334781353646 -0.38081275622626
H 4.75236956456006 -2.88241094393436 -1.56209472422949
Last edit: 7 months 4 weeks ago by houqq.

Please Log in or Create an account to join the conversation.

More
7 months 4 weeks ago #696 by kallay
This is just the semi-local part of the functional, the VV10 correction is not included. I will clarify this in the manual.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

Time to create page: 0.017 seconds
Powered by Kunena Forum