Molcas Forum

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

QMMM External potential "Gxx Gyy Gzz Gxy Gxz Gyz" are zero

Dear experts，

I'm doing QMMM test 072. The output shows that part of the external potential are 0.

&Gateway
Tinker
Basis = STO-3G
Group = Nosym
NoCD

> DO WHILE
 &Seward

&Espf
External = Tinker
LAMorok

 &Rasscf
Charge  = -1
inactive = 14
ras2 = 4
CIRoot = 3 3 1
RlxRoot = 2

 &Slapaf
Cartesian
rHidden = 10 angstrom
Iter = 20
Thrshld = 0.0001 0.005
Rtrnc = 15 2.0 angstrom

> ENDDO

 MM gradients have been updated
 External potential:
 Atom     E         Fx        Fy        Fz        Gxx       Gyy       Gzz       Gxy       Gxz       Gyz
   1   0.07510   0.01223   0.01045  -0.01382   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   2   0.09440   0.02402   0.01448  -0.00409   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   3   0.03934   0.00373   0.00459  -0.00538   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   4   0.07243   0.00095   0.01538  -0.02020   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   5   0.05221  -0.00833   0.01693  -0.01088   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   6   0.03708  -0.00255   0.00537  -0.01256   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   7   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   8   0.11694   0.00615   0.01361  -0.03773   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000

I want to know what is the meaning of "Gxx       Gyy       Gzz       Gxy       Gxz       Gyz", and why their are 0 in this case.

The keyword "Rtrnc" does not exist in  handbook. what is the functionality of this keyword?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: QMMM External potential "Gxx Gyy Gzz Gxy Gxz Gyz" are zero

Keywords are generally only significant up to 4 characters, so look for RTRN in the SLAPAF section.

The G** I presume are second derivatives of the potential, and the zeros just mean they were not computed. If you include the keyword MULTI=1 (in ESPF), you'll get non-zero values for the G**, while MULTI=0 gives the default behavior.

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

Re: QMMM External potential "Gxx Gyy Gzz Gxy Gxz Gyz" are zero

Thank you !