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changed orca settings
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Signed-off-by: fabothch <49951809+fabothch@users.noreply.github.com>
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@fabothch
fabothch committed Jul 30, 2020
1 parent 7ac5d89 commit 30df7f6
Showing 1 changed file with 23 additions and 70 deletions.
93 changes: 23 additions & 70 deletions enso.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3593,6 +3593,7 @@ def _xtbrrho(self):
) as xcout:
xcout.write("$thermo\n")
xcout.write(" temp={}\n".format(self.temperature))
xcout.write(" imagthr={}\n".format('-50'))
xcout.write("$symmetry\n")
xcout.write(" desy=0.3\n")
xcout.write("$end")
Expand All @@ -3606,6 +3607,7 @@ def _xtbrrho(self):
"coord",
"--" + gfnhamiltonian,
"--ohess",
"tight",
"--gbsa",
self.solv,
"--chrg",
Expand All @@ -3621,6 +3623,7 @@ def _xtbrrho(self):
"coord",
"--" + gfnhamiltonian,
"--ohess",
"tight",
"-chrg",
str(self.chrg),
"--enso",
Expand Down Expand Up @@ -4023,13 +4026,13 @@ def cefine(self):
for line in checkup:
if "functional" in line:
if self.func == "b97-3c":
testfunc = "b973c"
testfunc = ["b973c", "b97-3c"]
else:
testfunc = self.func
testfunc = [self.func]
if self.jobtype == "solv":
#cosmors setup
testfunc = "b-p"
if testfunc not in line:
testfunc = ["b-p"]
if not any(func in line for func in testfunc):
print(
"Wrong functional in control file"
" in {}".format(last_folders(self.workdir, 2))
Expand Down Expand Up @@ -4348,6 +4351,7 @@ def _solv_complete(self):
# run two single-points:
# cefine in gas phase
tmp_solv = self.solv
self.sm = None
self.solv = 'gas'
self.cefine()
#reset solv:
Expand Down Expand Up @@ -4445,7 +4449,7 @@ def _solv_complete(self):
if self.progsettings["cosmothermversion"] > 16:
pass
else: # cosmothermX16
out.write("\n") # needs empty line!
out.write("!!\n") # needs empty line!
out.write(cosmors_solv[self.solv] + "fdir=" + solv_data + " autoc \n")
out.write("f = out.cosmo \n")
for line in henry:
Expand Down Expand Up @@ -5249,7 +5253,7 @@ def _updateSP(self):
],
"pbeh-3c": [
"%MaxCore 8000",
"! def2-mSVP pbeh-3c grid3",
"! def2-mSVP pbeh-3c grid4",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5259,7 +5263,7 @@ def _updateSP(self):
],
"tpss": [
"%MaxCore 8000",
"! def2-TZVP(-f) tpss grid4 d3bj",
"! def2-TZVP(-f) tpss grid4 d3bj",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5271,7 +5275,7 @@ def _updateSP(self):
"%MaxCore 8000",
"! "
+ str(self.basis)
+ " pw6b95 grid5 rijcosx def2/j d3bj loosescf nososcf gridx4",
+ " pw6b95 grid5 nofinalgrid rijcosx def2/j d3bj loosescf nososcf gridx4",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5283,7 +5287,7 @@ def _updateSP(self):
"%MaxCore 8000",
"! "
+ str(self.basis)
+ " pbe0 grid5 rijcosx def2/j d3bj loosescf nososcf gridx4",
+ " pbe0 grid5 nofinalgrid rijcosx def2/j d3bj loosescf nososcf gridx4",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5293,7 +5297,7 @@ def _updateSP(self):
],
"dsd-blyp": [
"%MaxCore 8000",
"! def2-TZVPP def2-TZVPP/c ri-dsd-blyp frozencore grid5 rijk def2/jk d3bj",
"! def2-TZVPP def2-TZVPP/c ri-dsd-blyp frozencore grid5 nofinalgrid rijk def2/jk d3bj",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5305,7 +5309,7 @@ def _updateSP(self):
"%MaxCore 8000",
"! "
+ str(self.basis)
+ " wb97x-d3 grid5 rijcosx def2/j loosescf nososcf gridx4",
+ " wb97x-d3 grid5 nofinalgrid rijcosx def2/j loosescf nososcf gridx4",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand Down Expand Up @@ -5340,7 +5344,7 @@ def _updateSP(self):
],
"tpss": [
"%MaxCore 8000",
"! def2-TZVP(-f) tpss grid4",
"! def2-TZVP(-f) tpss grid4 d3bj",
"!ENGRAD",
"! smallprint printgap noloewdin",
"%output",
Expand All @@ -5351,7 +5355,7 @@ def _updateSP(self):
],
"pbe0": [
"%MaxCore 8000",
"! def2-TZVP(-f) pbe0 grid4",
"! def2-TZVP(-f) pbe0 grid4 d3bj",
"!ENGRAD",
"! smallprint printgap noloewdin",
"%output",
Expand Down Expand Up @@ -5385,7 +5389,7 @@ def _updateSP(self):
],
"tpss": [
"%MaxCore 8000",
"! def2-TZVP(-f) tpss Opt grid4",
"! def2-TZVP(-f) tpss Opt grid4 d3bj",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5395,7 +5399,7 @@ def _updateSP(self):
],
"pbe0": [
"%MaxCore 8000",
"! def2-TZVP(-f) pbe0 Opt grid4",
"! def2-TZVP(-f) pbe0 Opt grid4 d3bj",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand Down Expand Up @@ -5890,7 +5894,7 @@ def _rrho(self):
ofreq_calls = {
"b97-3c": [
"%MaxCore 8000",
"! def2-mTZVP b97-3c grid5 NumFreq",
"! def2-mTZVP b97-3c grid5 nofinalgrid NumFreq",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5900,7 +5904,7 @@ def _rrho(self):
],
"pbeh-3c": [
"%MaxCore 8000",
"! def2-mSVP pbeh-3c grid5 NumFreq",
"! def2-mSVP pbeh-3c grid5 nofinalgrid NumFreq",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand All @@ -5910,7 +5914,7 @@ def _rrho(self):
],
"tpss": [
"%MaxCore 8000",
"! def2-TZVP(-f) tpss grid5 NumFreq",
"! def2-TZVP(-f) tpss grid5 d3bj nofinalgrid NumFreq",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand Down Expand Up @@ -5942,7 +5946,7 @@ def _rrho(self):
],
"tpss": [
"%MaxCore 8000",
"! def2-TZVP(-f) tpss Opt grid4 NumFreq",
"! def2-TZVP(-f) tpss Opt d3bj grid4 NumFreq",
"! smallprint printgap noloewdin",
"%output",
" print[P_BondOrder_M] 1",
Expand Down Expand Up @@ -6928,8 +6932,6 @@ class handle_input:
"reference for 19F": "fref",
"reference for 29Si": "siref",
}
# später für unittest!
# print(list(set(known_keys) - set(key_args_dict.keys())))

enso_internal_defaults = OrderedDict([
("nconf", None),
Expand Down Expand Up @@ -6980,55 +6982,6 @@ class handle_input:
("29Si active", "off"),
("resonance frequency", None),
])
# enso_internal_defaults = {
# "reference for 1H": "TMS",
# "reference for 13C": "TMS",
# "reference for 19F": "CFCl3",
# "reference for 31P": "TMP",
# "reference for 29Si": "TMS",
# "1H active": "on",
# "13C active": "off",
# "19F active": "off",
# "31P active": "off",
# "29Si active": "off",
# "resonance frequency": None,
# "nconf": None,
# "charge": "0",
# "unpaired": "0",
# "solvent": "gas",
# "prog": None,
# "ancopt": "on",
# "prog_rrho": "xtb",
# "gfn_version": "gfn2",
# "temperature": "298.15",
# "prog3": "prog",
# "prog4": "prog",
# "part1": "on",
# "part2": "on",
# "part3": "on",
# "part4": "on",
# "boltzmann": "off",
# "backup": "off",
# "func": "pbeh-3c",
# "func3": "pw6b95",
# "basis3": "def2-TZVPP",
# "funcJ": "pbe0",
# "basisJ": "def2-TZVP",
# "funcS": "pbe0",
# "basisS": "def2-TZVP",
# "couplings": "on",
# "shieldings": "on",
# "part1_threshold": "6.0",
# "part2_threshold": "2.0",
# "sm": "default",
# "smgsolv2": "sm",
# "sm3": "default",
# "sm4": "default",
# "check": "on",
# "crestcheck": "off",
# "maxthreads": "1",
# "omp": "1",
# }

knownbasissets3 = [
"SVP",
Expand Down

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