Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

[SOLVED] Error with Zmatrix

Hello OpenMolcas User,

I have problems using zmatix. I tried the example of the manual p.512 -Methyl-Carbanion:

---------------------------------------------------

&Gateway
  Symmetry=Y
  XBAS=Aug-cc-pVDZ
  ZMAT
  C1
  X2  1 1.00
  H3  1 1.09  2 105.
  H4  1 1.09  2 105.  3 120.

>>> export MOLCAS_MAXITER=500
>>> Do While <<<

&SEWARD
&SCF; Charge= -1

&ALASKA

&SLAPAF
  Internal Coordinates
  CX2 = Bond C1 X2
  CH3 = Bond C1 H3
  CH4 = Bond C1 H4
  XCH3 = Angle X2 C1 H3
  XCH4 = Angle X2 C1  H4
  DH4 = Dihedral H3 X2 C1 H4
Vary
  SumCH34  = 1. CH3 +2. CH4
  SumXCH34 = 1. XCH3 +2. XCH4
Fix
  rCX2 = 1.0 CX2
  DifCH34  = 2. CH3  -1. CH4
  DifXCH34 = 2. XCH3 -1. XCH4
  dDH4 = 1.0 DH4
End of Internal
PRFC
Iterations= 10
>>> EndDo <<<

---------------------------------------------------

The result is:
...................

 &GATEWAY

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 2 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

EOF reached for file=stdin                                                                                                                                                                                                                                                           
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: Error in Get_Ln                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: gateway at Mon Jun 10 11:08:56 2019 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump

.........................

What is still going wrong by using the zmatrix format ??

Any help is appreciated !
Thank you !

best greetings

Alfred

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Error with Zmatrix

Did you forget the "End of ZMAT" line?

cymantren

Member

Registered: 2017-09-18

Posts: 37

Re: [SOLVED] Error with Zmatrix

Hello Ignacio,

I not really have forgotten to enter this line, but thought this was not necessary and a blank line could replace it -- > Manual p.515. "5.1.4 Optimizing with ZMatrix".
But of course this is not a problem. With "End of ZMAT" it works !

Thank you !

best greetings

Alfred