Spartan26 (wavefun.com) is a sophisticated front end to Q-chem. It creates an output file called parchive, which I THINK is either a Q-chem output or (hopefully) is very closely related to Q-chem output… This file has MOs, orbital energies, basis functions, etc. I have appended the parchive file for a calculation of Boron atom with STO-3G basis set, (UHF, 1 unpaired electron). I have also appended values for STO-3G (from Basis Set Exchange).
One of the problems I have with parchive is the section marked BASIS. The first line is: 0(=S) - 3 primitives - Gaussian Index (1 based) - atomic center - flag. I. The second line is similar, except that 1 is P or SP and the Gaussian index is 4. Does this seem familiar?
In any event, consider the next three lines:
4.8791113000D+01
2.0305472299D+00 …
8.8873622000D+00
The first and third values are the exponents of the gaussian primitives, and are STO-3G values. It is the second line I don’t understand. Presumably it would be the coefficient, but the value 8.8873622000D+00…does not match the coefficient .15432… from the STO-3G file.
The rest of the BASIS section is similar. The exponents are correct, but what I presume are the coefficients are significantly different.
So what are these numbers if not coefficients? Can you help me with this?
Thanks for whatever insight you can give me.
Steve
STO-3G
B 0
S 3 1.00
0.4879111318D+02 0.1543289673D+00
0.8887362172D+01 0.5353281423D+00
0.2405267040D+01 0.4446345422D+00
SP 3 1.00
0.2236956142D+01 -0.9996722919D-01 0.1559162750D+00
0.5198204999D+00 0.3995128261D+00 0.6076837186D+00
0.1690617600D+00 0.7001154689D+00 0.3919573931D+00
==========================================
parchive
External AB INITIO PROGRAM: converted archive file
Jobname.Temp
1 5 2 6 0 2 5 0 UHF STO-3G NOOPT FREQ
GEOMETRY
5 0.0000000 0.0000000 0.0000000
BASIS
0 3 1 1 0
1 3 4 1 0
4.8791113000D+01
2.0305472299D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00
8.8873622000D+00
1.9638568460D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00
2.4052670000D+00
6.1204839024D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00
2.2369561000D+00
-1.3031992995D-01 6.0799966549D-01 0.0000000000D+00 0.0000000000D+00
5.1982050000D-01
1.7431343712D-01 3.8232652739D-01 0.0000000000D+00 0.0000000000D+00
1.6906180000D-01
1.3155697357D-01 6.0566962672D-02 0.0000000000D+00 0.0000000000D+00
ENERGY
-2.4148988599D+01 0.0000000000D+00
WAVEFUNC STO-3G QCHEM
-7.2658339164D+00 -4.2827700215D-01 -2.0051823370D-01 2.9136561777D-01
2.9136561830D-01
9.9195792809D-01 2.8464474594D-02 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00
-3.0696926476D-01 1.0379790144D+00 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00
0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00
1.0000000000D+00
0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00
0.0000000000D+00
BETA
-7.2442166511D+00 -3.1570903686D-01 3.2299524910D-01 3.2299524963D-01
3.8625451162D-01
9.9319073890D-01 2.4268236577D-02 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00
-3.0295679027D-01 1.0380856002D+00 0.0000000000D+00 0.0000000000D+00
0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00
1.0000000000D+00
0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00
0.0000000000D+00
0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00
0.0000000000D+00
GEOMETRY2
5 0.00000000000000 0.00000000000000 0.00000000000000
HESSIAN MMFF94
3
0.0000000000E+00
0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00