Re: CCL:G:SUMARY : G92 ECP and F functions



 Actually, I've extended the ECP integral routines to higher l(to h? if I
 remeber) values. Actually we have also implemented analytical hessian with
 ECP into Gaussian9x (x=2,4), which might be avaliable in the future. With
 this extension, u can calculate analytical hessian with f function (then of
 course gradient with f function) with DFT, HF, and MP2. (well, f function
 with MP2.., a little disk-demanding)
 However, the issume is, is f function crucial to ur geometry?! I guess
 one should always consider this before doing large calculations. For
 energetics, sure. But for geometry, according to our experince and
 literature, is not not critical. Of course, u know ur system the best.
 Any way, let's hope the code will be released in the near future.
 On Thu, 14 Mar 1996 hutschka (+ at +) quantix.u-strasbg.fr wrote:
 >
 > Hello,
 >
 > Two weeks ago I posted a question to the list.
 > Here is the sumary of the answers I got :
 >
 > My question was :
 >
 > I had troubles with trying to optimize a geometry
 > with g92 (RevE.2).
 > I'm trying to optimize a geometry at the HF level
 > using the Berny algorithm.
 > A RECP describe the core electrons of the metal and it contains
 > G,S-G,P-G,D-G,F-G components.
 > The basis set associated with this RECP is a [3s,3p,2d,2f]
 > GTF basis set.
 > I've no troubles to perform single point calculations but the
 > optimization lead to the following error message :
 >
 > ------
 > RHF calculation of E
 > ------
 >  Compute integral first derivatives.
 >  ... and contract with generalized density number  0.
 >  Use density number 0.
 >  RysSet:  KIntrp=     2534   KCalc=        0   KAssym=     2170
 >  L702 exits ... SP integral derivatives will be done elsewhere.
 >  Compute integral first derivatives.
 >  Integral derivatives from FoFDir, PRISM(SPDF).
 >  MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
 >  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E=1
 JSym2E=1.
 >  Fock matrices symmetrized in FoFDir.
 >  Use density number 0.
 >  MaxL=3 MaxP=3 NDeriv=1 MaxT=77
 >  L709 cannot do derivatives in this basis.
 >  Error termination in Lnk1e.
 >
 > ------
 >
 > The error is arrising from the l709 link
 > I've looked at the code and it cames from the ECPGRD Subroutine
 > wich compute the derivatives of one electron integrals over effective
 > core potentials.
 > I looked at the manual and found nothing...
 > I've tried other tests and my believe is that it is not possible to
 > have F function describing the valence electrons of the metal
 > if you have a ECP (or RECP) for the core and if you intend to
 > optimize a geometry.
 > So my question is :
 > Does anybody know such limitations with g92 and ECP ?
 > More what are the limits in term of component (S,P,D,F)
 > of a basis set for an atom ?.
 > Does anybody know if this problem could be avoided with
 > g94 ?.
 > So any help or comment would be appreciated.
 > I will sumarize for the list.
 >
 > THE ANSWERS ARE :
 >
 > *****************************************************************
 > >From Kazuo Teraishi :
 > *****************************************************************
 >
 > I just encountered exactly the same problem with gaussian 94.
 > I think there are some limitations with ECP which are not mentioned
 > in the manual. Another limitation I came accross was the
 > calculation of analytical second derivatives with ECP.
 >
 > E-mail : JDA03546 (+ at +) niftyserve.or.jp
 >
 > *****************************************************************
 > >From Dr. David Danovich
 > *****************************************************************
 >
 >  What you probably should do is to optimize by Fletcher-Powell (FP)
 > algorithm which does not require  derivatives.
 >
 > E-mail : dodik (+ at +) yfaat.ch.huji.ac.il
 >
 > ******************************************************************
 > >From Douglas J. Fox (Director of Technical Support)
 > ******************************************************************
 >
 >   The limit is on computing the derivatives of integrals using higher
 > than d functions with ECP's.  This is not an aspect of Gaussian 92 that
 > was improved with G94.
 >
 >   You can optimize these geometries with OPT=FP which requires only
 > energies and not gradients but it can be too slow if you have a large
 number
 > of degrees of freedom.
 >
 > E-mail : help (+ at +) gaussian.com
 >
 > ******************************************************************
 > ******************************************************************
 >
 > It's therefore clear that it's not possible to compute analytic
 > derivatives if the basis set of the metal atom describe by an ECP
 > contains higher than d functions.
 > The alternative way to optimize a geometry in this case is to use
 > the FP procedure and thus to choose as small as possible number of
 > degrees of freedom.
 > I thanks all those who answered .
 > Even those wich are not cited here because they send me MIME encoded
 > messages wich our mail did not understand.
 > I hope this sumary will be helpfull.
 >
 > HUTSCHKA Francois.
 > Laboratory of Quantum Chemistry
 > Universite Louis Pasteur
 > STRASBOURG - FRANCE
 > E-Mail : hutschka (+ at +) quantix.u-strasbg.fr
 >
 >
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 ______________________________________________________________
 Qiang Cui
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