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created separate esp_uhf directory so that runtests.unix can work correctly

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This commit is contained in:
Edoardo Apra 2003-02-17 20:23:01 +00:00
parent 62151ae9ea
commit 68eb90ef38
6 changed files with 1763 additions and 435 deletions
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5
QA/tests/esp/esp.nw
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@ -1,8 +1,8 @@
Start ethanethiol
Start esp
echo
geometry units angstrom
geometry units angstrom noautosym
C -0.13679785 -0.00481189 -0.80451624
H 0.62578531 -0.32160812 -1.51482880
H -1.10127411 -0.29207360 -1.22130351
@ -36,6 +36,7 @@ esp
restrain hyperbolic
constrain equal 2 3 4
constrain equal 6 7
factor 1.45d0
end
task esp

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QA/tests/esp/esp.out
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QA/tests/esp/esp.q Normal file
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9 4
C -0.013470 0.001135 -0.079334 0.002157 0.016178 -0.011359 0.040679
H 0.062788 -0.030545 -0.150366 0.063083 0.060469 0.059805 0.048470
H -0.109917 -0.027591 -0.121013 0.064547 0.060469 0.061282 0.048470
H -0.024166 0.201606 -0.162213 0.056072 0.060469 0.028399 0.048470
C -0.008507 0.154561 -0.065567 -0.205414 -0.222314 -0.101155 -0.174116
H 0.087860 0.186787 -0.027204 0.093700 0.096908 0.065560 0.080676
H -0.085622 0.189748 0.002345 0.093052 0.096908 0.064796 0.080676
S 0.012398 -0.078225 0.080830 -0.353482 -0.354905 -0.355224 -0.359102
H 0.002541 -0.202583 0.034584 0.186285 0.185818 0.187896 0.185777

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QA/tests/esp_uhf/esp_uhf.nw Normal file
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Start esp_uhf
echo
geometry units angstrom
C -0.13679785 -0.00481189 -0.80451624
H 0.62578531 -0.32160812 -1.51482880
H -1.10127411 -0.29207360 -1.22130351
H -0.24376144 1.99990092 -1.63329973
C -0.08716714 1.52944913 -0.66684011
H 0.87650355 1.85170899 -0.28321287
H -0.85831843 1.88131524 0.01227783
S 0.12188493 -0.79841229 0.79712325
H 0.02330765 -2.04199613 0.33466897
end
ecce_print ecce.out
basis "ao basis" cartesian print
H library 6-31g*
C library 6-31g*
S library 6-31g*
end
scf
uhf
nopen 0
end
driver
end
task scf energy
esp
restrain hyperbolic
constrain equal 2 3 4
constrain equal 6 7
end
task esp

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QA/tests/esp_uhf/esp_uhf.out Normal file
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QA/tests/esp_uhf/esp_uhf.q Normal file
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9 4
C 0.064217 0.048506 0.000000 0.267638 0.252124 0.253962 0.246178
H 0.128246 0.058006 0.087604 -0.041448 -0.034501 -0.037240 -0.032237
H 0.128246 0.058006 -0.087604 -0.035625 -0.034501 -0.031439 -0.032237
H 0.012970 0.259565 0.000000 -0.029167 -0.034501 -0.029553 -0.032237
C -0.038150 0.163723 0.000000 0.031671 0.050088 0.035171 0.044064
H -0.101630 0.158971 0.088003 0.012982 0.010532 0.012702 0.012285
H -0.101630 0.158971 -0.088003 0.015580 0.010532 0.015360 0.012285
S -0.019662 -0.111444 0.000000 -0.416104 -0.414606 -0.412619 -0.411915
H 0.091990 -0.183794 0.000000 0.194474 0.194833 0.193657 0.193813