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#1 2019-10-24 09:04:21
- cymantren
- Member
- Registered: 2017-09-18
- Posts: 37
Error in a simple calculation
Hello OPENMOLCAS Users and developers,
I recently came across an error, which I do'nt understand:
----
++ --------- Input file ---------
&GATEWAY
coord = B4_d2h.xyz
basis = 6-31G**
>>> EXPORT MOLCAS_MAXITER = 150
>>> DO WHILE
&SCF
RHF
&SEWARD
&SLAPAF
>>> END DO
&MCKINLEY
&GRID_IT-- ----------------------------------
--- Start Module: gateway at Sun Oct 6 11:47:57 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 2.0 GB of memory, 2 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Found SYMMETRY generators: x y z
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
Character Table for D2h
E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
ag 1 1 1 1 1 1 1 1
b3u 1 -1 1 -1 1 -1 1 -1 x
b2u 1 1 -1 -1 1 1 -1 -1 y
b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
b1u 1 1 1 1 -1 -1 -1 -1 z
b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
au 1 -1 -1 1 -1 1 1 -1 I
--
++ Basis set information:
----------------------
Basis set label: B.6-31G**.........
Electronic valence basis set:
------------------
Associated Effective Charge 5.000000 au
Associated Actual Charge 5.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 3 X
p 4 2 X
d 1 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 B1 0.000000 -1.925070 0.000000 0.000000 -1.018703 0.000000
2 B1 0.000000 1.925070 0.000000 0.000000 1.018703 0.000000
3 B2 0.000000 0.000000 -2.103370 0.000000 0.000000 -1.113056
4 B2 0.000000 0.000000 2.103370 0.000000 0.000000 1.113056
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 B1 2 B1 3 B2 4 B2
1 B1 0.000000
2 B1 3.850141 0.000000
3 B2 2.851327 2.851327 0.000000
4 B2 2.851327 2.851327 4.206741 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 B1 2 B1 3 B2 4 B2
1 B1 0.000000
2 B1 2.037407 0.000000
3 B2 1.508857 1.508857 0.000000
4 B2 1.508857 1.508857 2.226111 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
3 B2 1 B1 4 B2 95.07
3 B2 2 B1 4 B2 95.07
1 B1 3 B2 2 B1 84.93
1 B1 4 B2 2 B1 84.93
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
2 B1 3 B2 1 B1 4 B2 84.93 95.07 -0.00
1 B1 3 B2 2 B1 4 B2 84.93 95.07 -0.00
2 B1 4 B2 1 B1 3 B2 84.93 95.07 0.00
1 B1 4 B2 2 B1 3 B2 84.93 95.07 -0.00
--
Nuclear Potential Energy 47.50750675 au
--- Stop Module: gateway at Sun Oct 6 11:47:58 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
--- Module gateway spent 1 second ---
>>> EXPORT MOLCAS_MAXITER = 150
--- Start Module: scf at Sun Oct 6 11:47:58 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 2 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### [b]Location: get_iScalar ###
### ###
### ###
### Data not defined FMM [/b] ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: scf at Sun Oct 6 11:47:58 2019 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
>>> END DO
Timing: Wall=1.60 User=0.79 System=0.49--------------------------------------------------------------------
The program detect the correct symmetry-group D2h, however later it produces an error.
Does anyone can help me to figure out what goes wrong ?!
Thank you an advance !
Best Greetings
Alfred
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#2 2019-10-24 09:40:16
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Error in a simple calculation
You should have SEWARD before SCF.
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