[molpro-user] new user question on re-using Hessians

[tsdibble at mailbox.syr.edu]

   I am trying to do a UCCSD geometry optimization while re-using a B3LYP
Hessian.  I would appreciate any help you would be willing to give this
novice user of MOLPRO.  The relevant parts of the input file are:

basis=cc-pVTZ

UKS,B3LYP                        !Call UB3LYP
wf,electrons=34,symmetry=1,spin=2  !triplet  neutral=34 e-'s  C1 symmetry

optg
frequencies
save,5300.2                      ! save Hessian in record 5300.2

hf
wf,electrons=34,symmetry=1,spin=2   ! triplet  neutral  C1 symmetry

uccsd;open,2                ! Switch to UCCSD  use "open" to get triplet
maxit=100                   ! allow extra iterations ??
optg
hstart,5300.2               ! read Hessian
uccsd(t)
---

   The B3LYP opt and frequencies seem to run fine, and I get the RHF and
UCCSD energy.  When it comes to the UCCSD optimization, I get the
following:

 STARTING GEOMETRY OPTIMIZATION FOR UCCSD

 CONVERGENCE THRESHOLDS:  .300D-03 (STEP)  .300D-03 (GRADIENT)  .100D-05
(ENERGY)
 MAX. NUMBER OF STEPS:          50

 Doing optimization in  12 symmetrical displacement coordinates

 Computing numerical gradient for displacement coordinate   1
 ? Error
 ? No convergence
 ? The problem occurs in uccsd
 CURRENT STACK:      CIPRO  MAIN

 GA ERROR termxy

 GA ERROR
0:0:termxy:: 0


   Thanks!
   Ted Dibble

P.S.    I am running on the IBM p690 at NCSA

***************************************************
Theodore S. Dibble           (315) 470-6596
Department of Chemistry      (315) 470-6856 (fax)
SUNY College of Environmental Science and Forestry
One Forestry Drive
Syracuse NY 13210        tsdibble at syr.edu
  http://www.esf.edu/chemistry/faculty/dibble.htm
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