Subject: GAMESS US:basis sets and MOREAD

From: "Olga Dmitrenko" <[email-masked]>
Date: Tue, 29 Oct 2002 16:18:49 -0500

Dear CClers,
It's a question for GAMESS/GAUSSIAN users.
I am trying to re-optimize the transition structure with larger basis set
(with GAMESS).
Similarly to what I did before when using g98, I was trying to read
molecular orbitals from
previous calculation done with smaller basis set.
I can not do it in Gamess. I am putting the orbitals from RHF/6-31G* into
$VEC group.
But I am getting an error msg:

FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE...
 *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
 RECORD NUMBER   16 OF LENGTH      1711 DOES NOT EXIST.
 CHECK -PROG.DOC- FOR A LIST OF DIRECT ACCESS FILE CONTENTS

Here is ethylene input which I use for the test:

 $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE
     $END
 $SYSTEM TIMLIM=6000000  $END
 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1
 NPFUNC=1 DIFFSP=.TRUE.
 $END
 $GUESS GUESS=MOREAD NORB=38  $END
 $DET    NCORE=6 NACT=4 NELS=4 $END
 $STATPT HESS=READ $END
 $FORCE PURIFY=.TRUE. $END
 $MCSCF FULLNR=.true. $END
 $DATA
Title goes here
C1
C     6.0    -0.00118    -0.67739     0.00029
C     6.0     0.00244     0.67920     0.00281
H     1.0    -0.34038    -1.24992    -0.87390
H     1.0    -0.33487     1.25172    -0.87225
H     1.0     0.33443    -1.25655     0.87156
H     1.0     0.33326     1.24386     0.85599
 $END
--- OPTIMIZED RHF      MO-S --- GENERATED AT Tue Oct 29 16:04:35 2002
E=      -78.0317181226, E(NUC)=   33.6898229925
 $VEC
 1  1 7.05969046E-01 1.93391836E-02 1.33102588E-07-1.46317608E-04
1.32501938E-06
 1  2-5.37415328E-03-8.57895899E-07
7.40478715E-04-6.71078979E-06-1.86940455E-03
 1  3-1.31112269E-03-1.69132356E-03-2.08747231E-08
9.34926162E-05-3.50681631E-06
 1  4 7.01483067E-01 1.92131948E-02-2.09775887E-07
1.47626169E-04-1.20184339E-06
 1  5-5.30162275E-03 1.06525481E-06-7.52418391E-04
6.16205533E-06-1.85851957E-03
 1  6-1.30465879E-03-1.68288232E-03-8.29155038E-08
9.21976862E-05-3.56623682E-06
 1  7-1.41301011E-04 1.49040104E-03-1.40853161E-04
1.48095367E-03-1.41074470E-04
 1  8 1.49071003E-03-1.40760238E-04 1.48089957E-03
 2  1-7.01988278E-01-1.97408672E-02 2.44435177E-07-1.83476256E-04
1.36070238E-06
 2  2 1.11733459E-02-2.43361904E-06 1.67381185E-03-1.33317017E-05
1.72224119E-03
 2  3 9.81832178E-04 1.33987177E-03-6.68659234E-07-2.00744834E-04
3.12876471E-06
 2  4 7.06470970E-01 1.98637729E-02 2.97522856E-07-1.82237831E-04
1.56911008E-06
 2  5-1.12078929E-02-2.01050700E-06
1.66830556E-03-1.42338849E-05-1.73422402E-03
 2  6-9.90071516E-04-1.35073720E-03 4.25914203E-07
2.01326009E-04-3.29814644E-06
 2  7 6.48371363E-05-1.53732716E-03-6.56774411E-05 1.54727923E-03
6.46977266E-05
 2  8-1.53786356E-03-6.56203061E-05 1.54741608E-03 and so on

I would be much grateful if somebody will tell me that it is not possible in
gamess or
it is possible (but how?).

Olga Dmitrenko