tl;dr: How do I use GUESS=MOREAD
to read in a $VEC group when I'm adding diffuse functions? The manual has
been helpful, but not entirely so. How do I calculate the proper value for
NORB?
I'm a new user of Firefly (formerly known
as PC GAMESS, so any GAMESS(US) users are free to contribute).
I'm trying to use GUESS=MOREAD while
changing the basis set to include diffuse functions:
!
$CONTRL SCFTYP=RHF
RUNTYP=ENERGY MPLEVL=4 UNITS=ANGS $END
$SYSTEM TIMLIM=3600
MEMORY=36000000 $END
$SCF
DIRSCF=.True. $END
$GUESS GUESS=MOREAD
NORB=240 EXTRA=.T. $END
$EXTRAF
NEXTRA(1)=4,4,4,4,4,4,4,4,4,4 !DIFFSP
for 10 C
NEXTRA(11)=1,1,1,1,1,1,1,1,1,1,1,1,1,1 !DIFFS for 14 H
$END
$BASIS GBASIS=DZV
NPFUNC=1 NDFUNC=1 DIFFSP=1 DIFFS=1 $END
$ELMOM IEMOM=2 WHERE=COMASS $END
$MP4
SDTQ=.T. $END
$DATA
2,2,5,5-tetramethyl-3-hexyne RMP4/DZV(d,p)++//RMP2/DZV(d,p)
DNH 3
C_3
6.0 0.0000000000 0.0000000000 -0.6171527518
C_2
6.0 0.0000000000 0.0000000000 -2.0934695855
C_1A
6.0 1.4521398958 0.0000000000 -2.6001055211
H_1AA
1.0 1.9835899449 0.8863051714 -2.2440032755
H_1AC
1.0 1.4664232611 0.0000000000 -3.6950540786
$END
$VEC
1 1-7.05806381E-03-2.34618262E-04 4.28989286E-04
0.00000000E+00 0.00000000E+00
1 2-3.13369076E-04 0.00000000E+00 0.00000000E+00
5.72390159E-04 7.12360225E-06
etc.
I'm not sure how to figure out
what goes after NORB=; here I assumed it was the number of orbitals listed in
$VEC, which appears to be a 240 by 240 matrix. Anyway, I get the
following error message.
* * * WARNING * * *
------------------------------------------------------------------------------
THE OVERLAP MATRIX
HAS 12 EIGENVALUES BELOW 1.2E-03.
THE SMALLEST OF THESE IS
2.20132E-08.
THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC
BASIS.
TO OBTAIN SCF CONVERGENCE
MAY REQUIRE
MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30
IN $CONTRL),
MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN
$SCF), OR
CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).
EIGENVALUES BELOW 1.0D-07
PROBABLY WON'T CONVERGE.
EIGENVALUES BETWEEN 1.0D-07
AND 1.0D-06 MAY REQUIRE
TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.
THE OVERALL DEGREES OF AOS
LINEAR INDEPENDENCE ARE:
0.9427
- C 1 XY, SHELL 7, AO
17
0.9427 - C 2 XY, SHELL
14, AO 36
[I left out a long list of nearly
linearly dependent orbitals.]
0.7648E-04 -
C 9 S, SHELL 62, AO
162
0.1098E-04 - C 3 Z,
SHELL 20, AO 51
0.1098E-04 -
C 4 Z, SHELL 27, AO
70
0.3167E-06 - C 3 S, SHELL
20, AO 48
0.3167E-06 -
C 4 S, SHELL 27, AO
67
0.1494E-06 - C 1 Z, SHELL
6, AO 13
0.1494E-06 - C 2 Z,
SHELL 13, AO 32
0.2764E-07 -
C 2 S, SHELL 13, AO
29
0.2764E-07 - C 1 S, SHELL
6, AO 10
YOU MAY CONSIDER DROPPING
ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.
------------------------------------------------------------------------------
*** ERROR READING
THE MO COEFFICIENTS AT 1 49
THE INPUT
VALUES WERE 2 1
ADDRESS 0x0053D0BA HAS
INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
CPU
TIME: STEP = 0.03 , TOTAL =
0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP
= 0.04 , TOTAL = 0.4
SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP
= 71.30%, TOTAL = 107.14%
506417 WORDS
OF DYNAMIC MEMORY USED
1563406 BYTES
OF HEAP MEMORY USED, 120095 BYTES
REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 9:29:44
8-MAR-2016
Anyway, if I drop the AOs as
suggested, it won't really be RMP4/DZV(d,p)++//RMP2/DZV(d,p), will it, but some
unnameable subbasis thereof? And what does Firefly expect at "1 49"?
Shouldn't there be 48 lines per orbital (each requiring 240 coefficients,
and there are 5 coefficients per line, 240/5 = 48). I copied that part
directly from the $VEC section of the PUNCH file for an HF/DZV(d,p) calculation,
so there shouldn't be any errors there. But, as I've implied, NORB=240
could be wrong.
My input is based partially on the following example in the Firefly
manual. I've tried to adapt it to my situation (C10H14 with an already
converged DZV(d,p) wavefunction), but as you saw above, I'm not
succeeding.
$CONTRL
SCFTYP=RHF D5=.T. $END
$SYSTEM TIMLIM=1 MEMORY=500000 $END
$GUESS GUESS=MOREAD NORB=25
EXTRA=.T. $END
$EXTRAF NEXTRA(1)=10,4,4 $END
$DATA
RHF/aug-cc-pVDZ run that uses
converged RHF/cc-pVDZ orbitals
CNV 2
O 8.0 0.0000000000 0.0000000000
0.7205815395
S
8
1
11720.00000 0.710000000E-03
2 1759.00000
0.547000000E-02
3 400.80000 0.278370000E-01
4 113.70000 0.104800000
5 37.03000
0.283062000
6
13.27000 0.448719000
7 5.02500 0.270952000
8 1.01300
0.154580000E-01
S 8
1
11720.0000 -0.160000000E-03
2 1759.0000
-0.126300000E-02
3 400.80000 -0.626700000E-02
4 113.70000
-0.257160000E-01
5 37.03000 -0.709240000E-01
6 13.27000 -0.165411000
7 5.02500
-0.116955000
8
1.01300 0.557368000
S 1
81
1
0.30230 1.000000000
P 3
1
17.70000 0.430180000E-01
2 3.85400 0.228913000
3 1.04600
0.508728000
P
1
1 0.27530
1.000000000
D
1
1 1.18500
1.000000000
S
1
1 0.07896
1.000000000
P
1
1 0.06856
1.000000000
D
1
1 0.33200
1.000000000
H
1.0 0.0000000000 0.7565140024 0.1397092302
S 3
1 13.01000
0.196850000E-01
2 1.96200 0.137977000
3 0.44460 0.478148000
S 1
1 0.12200 1.000000000
P 1
1 0.72700 1.000000000
S 1
1 0.02974 1.000000000
P 1
1 0.14100 1.000000000
$END
$VEC
---orbitals from a converged
RHF/cc-pVDZ run---
$END